Вплив H, C, N і Si на електронну структуру та фізичні властивості кристалів на основі сполук Fe і Cr: Автореф. дис… канд. фіз.-мат. наук / О.Г. Вахн

IAOe?IIAEUeIA AEAAeAI?ss IAOE OE?A?IE

?INOEOOO IAOAEIO?CEEE ?i. A.A. Eo?aethiiaa

Ia i?aaao ?oeiieno

OAeE 538.915

AAOIAE Ieaenaiae? Aaiiaae?eiae/

AIEEA H, C, N ? Si IA AEAEO?IIIO NO?OEOO?O

OA O?CE*I? AEANOEAINO? E?ENOAE?A IA

INIIA? NIIEOE Fe ? Cr

Niaoe?aeuei?noue 01.04.07 — o?ceea oaa?aeiai o?ea

AAOI?AOA?AO

aeena?oaoe?? ia caeiaoooy iaoeiaiai nooiaiy

eaiaeeaeaoa o?ceei-iaoaiaoe/ieo iaoe

Ee?a — 1998

Aeena?oaoe??th ? ?oeiien

?iaioa aeeiiaia a ?inoeooo? iaoaeio?ceee ?i. A.A. Eo?aethiiaa

IAI Oe?a?ie

Iaoeiaee ea??aiee — eaiaeeaeao o?ceei-iaoaiaoe/ieo iaoe

ss?anueei Ieaenaiae? Ieeieaeiae/

?inoeooo iaoaeio?ceee ?i. A.A. Eo?aethiiaa

IAI Oe?a?ie, a?aeae?e oai??? oaa?aeiai o?ea

noa?oee iaoeiaee ni?a?ia?oiee

Io?oe?ei? iiiiaioe — aeieoi? o?ceei-iaoaiaoe/ieo iaoe, i?ioani?

?aiaoeueeee Noai?neaa Iao?iae/

Ee?anueeee iaoe?iiaeueiee oi?aa?neoao

?i. O.A. Oaa/aiea, eaoaae?a ?aae?aoe?eii? o?ceee

— eaiaeeaeao o?ceei-iaoaiaoe/ieo iaoe

AEo?aaeueia Aiaoie?e Oiie/

?inoeooo iaaiaoecia IAI Oe?a?ie,

a?aeae?e oai?aoe/ii? o?ceee,

noa?oee iaoeiaee ni?a?ia?oiee

I?ia?aeia onoaiiaa — ?inoeooo i?iaeai iaoa??aeiciaanoaa

?i. ?.I. O?aioeaae/a IAI Oe?a?ie,

i. Ee?a

Caoeno a?aeaoaeaoueny “___” ______________ 1999 ?. i ___ aiaeei? ia
can?aeaii? niaoe?ae?ciaaii? a/aii? ?aaee Ae 26.168.02 i?e ?inoeooo?
iaoaeio?ceee ?i. A.A. Eo?aethiiaa IAI Oe?a?ie ca aae?anith: i. Ee?a,
aoeuea. aeaae. Aa?iaaenueeiai, 36, eiioa?aioe-cae ?inoeoooo iaoaeio?ceee

C aeena?oaoe??th iiaeia iciaeiieoenue o a?ae?ioaoe? ?inoeoooo
iaoaeio?ceee ca aae?anith: i. Ee?a, aoeuea. aeaae. Aa?iaaenueeiai, 36

Aaoi?aoa?ao ?ic?neaiee “___” ______________ 1998 ?.

A/aiee nae?aoa?

niaoe?ae?ciaaii? a/aii? ?aaee Neciaa O.E.

CAAAEUeIA OA?AEOA?ENOEEA ?IAIOE

Aeooaeuei?noue oaie. Niieoee ia?ao?aeieo iaoae?a c p-aeaiaioaie ciaeoee
oe?ieacanoinoaaiiy a no/ani?e oaoi?oe?. Na?aae ieo, aaaeeeaa cia/aiiy
iathoue ea?a?aee, i?o?eaee ? nee?oeeaee ia?ao?aeieo iaoae?a.

A?aeiii, ui no?oeoo?a noae? i?ney iia?eueiiai ioieiaeaeaiiy
neeaaeaaeoueny c aeaio oac — oa?eoo ? oeaiaioeoo. E?euee?noue oeaiaioeoo
c?inoa? a noae? i?iii?oe?eii ai?noo aoaeaoeth. Iai?eeeaae, i?e ai?no? a
noae? 0.37 % C e?euee?noue oeaiaioeoo neeaaeaae 5.0 %, i?e 0.7 % C
aeinyaa? 30%. Oaa?ae?noue oeaiaioeoo (HV 800-500) a aaaaoi ?ac a?eueoa
oaa?aeino? oa?eoo (HV 80-90).

Oaa?ae? oa e?eoe? /anoee oeaiaioeoo i?aeaeuothoue ii?? ?ooo
aeeneieaoe?e, oiaoi, oaeei /eiii, i?aeaeuothoue ii?? aeaoi?iaoe??, ?,
e??i oiai, aiie ciaioothoue ieanoe/i?noue ? aeaee?noue. Aiane?aeie
oeueiai c ca?eueoaiiyi a noae? ai?noo aoaeaoeth c?inoa? oaa?ae?noue,
iaae? i?oeiino? ? ieeiiino?, ? ciaioo?oueny a?aeiinia aeaeiaaeaiiy,
a?aeiinia caoaeaiiy ? oaea?ia aeaee?noue. C ca?eueoaiiyi ai?noo
aoaeaoeth a noae? cieaeo?oueny u?euei?noue, ?inoa aeaeo?iii?? ?
eia?oeeoeaia neea ?, iiieaeathoueny oaieii?ia?aei?noue, caeeoeiaa
?iaeoeoe?y ? iaai?oia i?iieei?noue.

Aoiia?iee acio ? i?enooi?i a noae? o aeaeyae? e?eoeeo iaiaoaeaaeo
aeeth/aiue (iai?eeeaae, i?o?eae?a Fe4N, Fe2N oa ?i.), o aeaeyae?
oaa?aeiai ?ic/eio aai, ciaoiaey/enue a a?eueiiio aeaeyae?,
?icoaoiao?oueny a aeaoaeoieo ae?eueieoeyo iaoaeo (?aeiaeiao, o??ueiao ?
o.i.). Aeii?oee i?iieeiaiiy (acio), eiioeaio?oth/enue a ca?iiiaaeiaeo
ia’?iao oa noai?thth/e aeae?eaiiy i?o?eae?a ii iaaeao ca?ai,
i?aeaeuothoue ii??a oieiaeiieaieino? oa cieaeothoue ii?? e?eoeiio
?oeioaaiith. Iaiaoaeaa? aeeth/aiiy (i?o?eaee), ui ? eiioeaio?aoi?aie
iai?oaeaiue, iiaeooue cia/ii iiieceoe iaaeo aeo?eaaeino? ? aeaee?noue
c?oeioaaiiy K1c.

Aeoaea oe?aeeeaei ? ?ic/eiaiee a noae? aiaeaiue, ui neeueii iia??oo?
aeanoeaino? noae?. Iiaeeiooee i?e aeoiieaii? noae? aiaeaiue ia o?eueee
i?ecaiaeeoue aei e?eoeino? noae?, aea e aei ooai?aiiy a eaoaieo
caaio?aeao ? aaeeeeo iieiaeao oeieai?a, ui yaeythoue niaith aeoaea oiie?
o??ueie iaaeueii? aai ie?oaei? oi?ie.

Aieea aiaeith i?e caa?thaaii? aeyaey?oueny a ooai?aii? oieiaeieo o??uei
a iaieaaeaiiio ? iniiaiiio iaoae?. Iaianaiiy ia iiaa?oith noaeaaeo
ae?ia?a aaeueaai?/ieo iie?eoue aai o?aaeaiiy a eeneioao ca’ycaia c
iaaaciaeith iane/aiiy iiaa?oi? aiaeiai, ui oaeiae aeeeeea? ie?eoeaiiy.
Iane/aiiy aiaeiai ? ie?eoeaiiy iiaeeeaa ? i?e ?iaio? noae? a eiioaeo? c
aiaeiai, iniaeeai i?e aenieiio oeneo.

Nee?oeeaee ia?ao?aeieo iaoae?a ia i?ioyc? inoaii?o ?ie?a ? i?aaeiaoii
?ioaineaiiai aenia?eiaioaeueiiai ? oai?aoe/iiai aea/aiiy. Ia iniia?
i?iaaaeaieo aeine?aeaeaiue aei iei?oiueiai /ano ?ic?iaeaia o?ce/ia
eiioeaioe?y, yea aeicaiey? ye?nii c’ynoaaoe aeaeo?iii? aeanoeaino?
aeaiiai eeano niieoe a ?aeeiiio i?aeoiae?. Iaeiae aaaaoi ieoaiue iiee ui
caeeoathoueny ia?ica’ycaieie aai aeiaaathoue a?eueo aeaoaeueiiai
aea/aiiy. Ie??i oiai, aeey iiaeaeueoiai canoinoaaiiy aeaieo niieoe a
aeaeo?ii?oe? ? i?eeaaeiaoaeoaaii? iaiao?aei? aei?? ? i?iaiicoaaiiy ?oi?o
e?euee?nieo oa?aeoa?enoee. A ca’yceo c oeei aenia?eiaioaeueia ?
oai?aoe/ia aea/aiiy aeanoeainoae nee?oeeae?a ia?ao?aeieo iaoae?a ?
aeooaeueiith i?iaeaiith.

sse a?aeiii, aaaaoi o?ce/i?o aeanoeainoae e?enoae?a aecia/athoueny
?oiueith aeaeo?iiiith no?oeoo?ith. A ca’yceo c oeei aaeeea cia/aiiy ia?
aenia?eiaioaeueia aea/aiiy iaoaeaaeo oaa?aeeo o?e c aeei?enoaiiyi
cania?a ?aioaai?anueei? ai?n?eii? ? iioe/ii? niaeo?ineii??. Iaeiicia/ia
?ioa?i?aoaoe?y ?acoeueoao?a aeaieo aenia?eiaio?a iiaeeeaa eeoa ia iniia?
ciiii? oai??? oaa?aeeo o?e.

Caaaeyee ia?aeaeueiiio ?icaeoeo iaoiae?a ciiii? oai??? ? aaeineiiaeaiith
ia/enethaaeueii? oaoi?ee iniiaiei oai?aoe/iei i?aeoiaeii aei aea/aiiy
o?ce/ieo aeanoeainoae e?enoae?a a iei?oi?e /an ? ab initio
naiiocaiaeaeai? ?ic?aooiee aia?aaoe/ii? ciiii? no?oeoo?e. ?icaeoie
oai??? oaa?aeiai o?ea i?eca?a aei noai?aiiy e?i?eieo iaoiae?a ciiieo
?ic?aooie?a, ui aeicaieeee cia/ii ciaioeoe aeo?aoe iaoeiiiai /ano i?e
i?aeaeuaii? oi/iino?. No/aniee noai ia/enethaaeueii? o?ceee aea?
iiaeeea?noue i?iaanoe ia/eneaiiy aia?aaoe/ii? ciiii? no?oeoo?e aeey
neeaaeieo aaaaoiaoiiieo e?enoae?a. A ca’yceo c oeei iaei??th c iniiaieo
caaea/ ia/enethaaeueii? o?ceee ? aecia/aiiy e?euee?nieo oa?aeoa?enoee
oaa?aeeo o?e, ui aeiioneathoue aaciina?aaei? ii??aiyiiy c ?acoeueoaoaie
aenia?eiaio?a.

Na?aae aaaaoueio iaoiae?a aea/aiiy oaa?aeeo o?e iniaeeaa i?noea
caeiathoue aeine?aeaeaiiy ?oi?o iioe/ieo aeanoeainoae. Aeniea
?icae?eueia ni?iiiaei?noue aenia?eiaioaeueieo i?eeaae?a aeicaiey?
iaea?aeoaaoe ?ioi?iaoe?th i?i no?oeoo?o aaeaioii? ciie a oe?ieiio
aia?aaoe/iiio ae?aiacii?. Oai?aoe/i? ?ic?aooiee iioe/ieo ooieoe?e
e?enoae?a, ui aeicaieyoue iiynieoe ai?cio?ii?th aei??yieo aeanoeainoae ?
ui aeiioneathoue ia e?euee?niiio ??ai? i?iaanoe ii??aiyiiy c
?acoeueoaoaie aenia?eiaioo, i?eioneathoue ei?aeoia a?aooaaiiy iao?e/iiai
aeaiaioo i?aeciiieo ia?aoiae?a. A ?yae? aeiaaee?a aeai? ?ic?aooiee
aeicaieythoue ia o?eueee iiynieoe, aea e i?iaiicoaaoe ?acoeueoaoe
aenia?eiaioo.

Iaoith aeena?oaoe?? ? aeine?aeaeaiiy (ia iniia? ?ic?aooie?a iaoiaeii
e?i?eieo IO i?a?oaeae) aia?aaoe/ii? ciiii? no?oeoo?e, iiaii? ?
ia?oe?aeueieo u?eueiinoae noai?a, ?aioaai?anueeeo ai?n?eieo ? iioe/ieo
aeanoeainoae niieoe ia?ao?aeieo iaoae?a c eaaeeie aeaiaioaie, oaeeie, ye
acio, aoaeaoeue, e?aii?e ? aiaeaiue; ii??aiyiiy oai?aoe/ieo ?acoeueoao?a
c aei??aie ?aioaai?anueeeo ai?n?eieo niaeo??a ? c’ynoaaiiy i?e?iaee ?o
iniaeeainoae; c’ynoaaiiy iniaeeainoae niaeo?aeueii? caeaaeiino? iioe/ieo
ooieoe?e ia iniia? aiae?co ia?oe?aeueieo aeeaae?a i?aeciiieo ia?aoiae?a.

Iaoeiaa iiaecia

I?iaaaeaiee ni?i-iiey?eciaaiee ?ic?aooiie aia?aaoe/ii? ciiii? no?oeoo?e
? ?aioaai?anueeeo ai?n?eieo niaeo??a i?o?eaea cae?ca Fe4N.

Aia?oa i?iaaaeaiee iiai?noth ?aeyoea?nonueeee ?ic?aooiie aia?aaoe/ii?
ciiii? no?oeoo?e ? ?aioaai?anueeeo ai?n?eieo niaeo??a oeaiaioeoo Fe3C.

Aia?oa i?iaaaeaia ia/eneaiiy aia?aaoe/ii? ciiii? no?oeoo?e ? aia?a??
eiaac?? nieaa?a CrNiFe2Hx (x=0, 2, 4). I?iaiae?ciaai? i?e/eie oaciaiai
ia?aoiaeo AOeE(AUO.

A ?iaio? ?aae?ciaaia iaoiaeeea ?ic?aooieo iiaii? aia?a?? c aeeth/aiiyi
inoiaieo aeaeo?iiieo noai?a aei i?ioeano naiiocaiaeaeaiiy.

Aia?oa i?iaaaeaiee naiiocaiaeaeaiee ab initio ?ic?aooiie aeaeo?iiii?
no?oeoo?e, ?aioaai?anueeeo ai?n?eieo niaeo??a ? niaeo?aeueieo
caeaaeiinoae ae?enii? ? o?eoeaii? /anoei ae?aeaeo?e/ii? ooieoe??,
a?aeaeaii? caeaoiino? ? aia?aaoe/ieo ao?ao aeaeo?ii?a nee?oeeae?a o?iio
Cr3Si, Cr5Si3 ? CrSi a ?o ?aaeueieo e?enoae?/ieo no?oeoo?ao.

Iaoeiaa oa i?aeoe/ia oe?ii?noue

Ciaiiy aeaeo?iiii? no?oeoo?e niieoe ia?ao?aeieo iaoae?a ? iniiaith aeey
aea/aiiy ?oi?o oi?eaeueieo o?ce/ieo aeanoeainoae. Iniaeeai oea
noino?oueny i?o?eae?a ? ea?a?ae?a cae?ca, ui aeoaea oe?iei
aeei?enoiaothoueny a no/ani?e oaoi?oe?.

I?iaaaeaia aeine?aeaeaiiy aeaeo?iiii? no?oeoo?e ? eiaac?eieo
aeanoeainoae nieaa?a CrNiFe2Hx (x=0, 2, 4), ? aaaeeeaei e?ieii a
c’ynoaaii? iaoai?cio oaciaiai ia?aoiaeo AOeE(AUO oa, a?aeiia?aeii,
iia??oaiiy aeanoeainoae aonoai?oieo o?iiii?eaeaaeo noaeae.

Aia?oa i?iaaaeaiee ?ic?aooiie ?aioaai?anueeeo ai?n?eieo niaeo??a
nee?oeeae?a o?iio Cr3Si, Cr5Si3 ? CrSi aeicaiey? i?iaanoe iiaio
?ioa?i?aoaoe?th iayaieo aenia?eiaioaeueieo aeaieo.

Iaoiaee/ia cia/aiiy ?iaioe iieyaa? a oiio, ui iaoiaeeea, yea a i?e
?aae?ciaaia aeicaiey? i?iaiaeeoe ab initio ?ic?aooiee aeaeo?iiii?
no?oeoo?e, iiaii? aia?a??, ?aioaai?anueeeo ai?n?eieo ? iioe/ieo niaeo??a
?a/iaei c? neeaaeiith no?oeoo?ith ? aaeeeith e?euee?noth aoii?a a
aeaiaioa?i?e eii??oe?.

Iieiaeaiiy, ye? aeiinyoueny ia caoeno:

Aeyaeai? neeuei? 3 d-2 p ? 4 p-2 s aca?iiae?? i?ae aoiiaie Fe(2) ? N,
ye? a?aeiia?aeaeuei? ca o?i?/iee ca’ycie a Fe4N. I?ae aoiiaie Fe(1) ? N
oe? aca?iiae?? ciaaaaeeeai iae?. Iaai?oiee iiiaio ia Fe(1) a 1.5 ?ac
a?eueoa iaai?oiiai iiiaioo ia Fe(2).

?noioia i?aeaeuaiiy u?eueiino? noai?a ia ??ai? Oa?i? i?e cai?uaii? aoiio
acioo a e?enoae?/i?e ?ao?ooe? i?o?eaea cae?ca Fe4N aoiiii aoaeaoeth
ei?aeth? c? no?oeoo?iith iano?eeinoth ea?a?aea cae?ca Fe4N.

Oaciaee ia?ao?ae AOeE(AUO a nieaaao CrNiFe2Hx (x=0, 2, 4) aecia/a?oueny
ci?iith aeaeo?iiii? no?oeoo?e nieaao a caeaaeiino? a?ae eiioeaio?aoe??
aiaeith.

Ai?iaaoe?y ?iaioe.

Iniiai? ?acoeueoaoe aeena?oaoe?? aeiiia?aeaeenue ia Iaii??aeueiiio
neiiic?oi? a /anoue aeaaeai?ea A. A. Nie?iiaa «Ii?yaeie a iaoaeao ?
nieaaao» (Ee?a, Oe?a?ia, 16-19 eenoiiaaea 1998 ?.)

Ioae?eaoe??.

Ii iaoa??aeai aeena?oaoe?? iioae?eiaaii 4 iaoeiaeo ?iaioe, na?aae ieo 4
noaoo? a ?aoa?iaaieo aeo?iaeao Oe?a?ie oa ca?oa?aeaey. Nienie iniiaieo
?ia?o ca oaiith aeena?oaoe?? iaaaaeaii a e?ioe? aaoi?aoa?aoo. A ?iaioao,
iaienaieo o ni?aaaoi?noa?, aaoi?o iaeaaeaoue ?acoeueoaoe, aeeeaaeai? a
aeena?oaoe??.

Iniaenoee aianie caeiaoaa/a. Iniaenoee aeeaae aeena?oaioa iieyaa? a
ianooiiiio:

aiae?c e?oa?aoo?e, o/anoue o aecia/aii? oeyo?a ??oaiiy iinoaaeaieo
caaea/;

eiii’thoa?ia iiaeaethaaiiy e?enoae?/ii? no?oeoo?e niieoe, ui
aeine?aeaeoaaeeny;

o/anoue a iiaea?i?caoe?? eiiieaeno i?ia?ai ii ?ic?aooieo aeaeo?iiii?
no?oeoo?e, iioe/ieo ? ?aioaai?anueeeo ai?n?eieo niaeo??a niieoe, ui
aeine?aeaeoaaeeny;

i?iaaaeaiiy ciiieo eaaioiai-iaoai?/ieo ?ic?aooie?a, o/anoue a
?ioa?i?aoaoe?? io?eiaieo ?acoeueoao?a;

iaienaiiy noaoae.

No?oeoo?a ? ia’?i aeena?oaoe??.

Aeena?oaoe?y neeaaea?oueny c anooio, oanoe ?icae?e?a, aeniiae?a ? nieneo
e?oa?aoo?e, ui ia? 89 iaeiaioaaiue. Caaaeueiee ia’?i aeena?oaoe??
noaiiaeoue 106 noi??iie, aiia i?noeoue 31 iaethiie ? 12 oaaeeoeue.

Iniiaiee ci?no ?iaioe

O anooi? iaa?oioiaaia aeooaeuei?noue ?iaioe, noi?ioeueiaaia ?? iaoa ?
caaea/?; aeacai? ia’?eoe aeine?aeaeaiue ? caniae ?o i?iaaaeaiiy;
a?aecia/aia iaoeiaa iiaecia ? i?aeoe/ia oe?ii?noue io?eiaieo
?acoeueoao?a; noi?ioeueiaai? iieiaeaiiy, ye? aeiinyoueny ia caoeno;
iienaia no?oeoo?a aeena?oaoe??.

A ia?oiio ?icae?e? iaaaaeaii iaeyae iiia?aaei?o aenia?eiaioaeueieo ?
oai?aoe/ieo aeine?aeaeaiue aeaeo?iiii? no?oeoo?e, ?aioaai?anueeeo
ai?n?eieo ? iioe/ieo aeanoeainoae niieoe ia?ao?aeieo iaoae?a c
aoaeaoeai, acioii, aiaeiai ? e?aii??i.

Ae?oaee ?icae?e i?enay/aiee aeeeaaeaiith iaoiaeo EIOI. Iaaaaeai? iniiai?
oi?ioee aeey ?ic?aooieo ?aioaai?anueeeo ai?n?eieo niaeo??a, a oaeiae
ae?enii? ? o?eoeaii? /anoei ae?aeaeo?e/ii? ooieoe??, a?aea?aii?
caeaoiino?, iioe/ii? i?ia?aeiino? ? aia?aaoe/ieo ao?ao aeaeo?ii?a.

O o?aoueiio ?icae?e? iaaiai?ththoueny ?acoeueoaoe ?ic?aooie?a
aia?aaoe/ii? ciiii? no?oeoo?e ? ?aioaai?anueeeo ai?n?eieo niaeo??a aeey
i?o?eaea cae?ca Fe4N.

I?o?eae cae?ca Fe4N ia? e?enoae?/io no?oeoo?o, yea oyaey? niaith ?ao?oeo
AOeE cae?ca c aeiaeaoeiaei aoiiii acioo a oeaio?? aeaiaioa?ii? eii??ee
(?en. 1). E?enoaeia?ao?/ia iiceoe?y aoiio acioo oaea, ui a?i ia? a
iaeaeeae/iio ioi/aii? 6 aoii?a Fe(2), ? 8 aoii?a Fe(1), ye?
ciaoiaeyoueny ia a?eueo?e a?aenoai?. Oeae aaiiao?e/iee ?icaeyae
i?eionea?, ui aca?iiae?y cae?ci-acio aoaea a?aeaoaaoeny caeaa?eueoiai
i?ae aoiiaie cae?ca Fe(2). I?e ?ic?aooieo aeaeo?iiii? no?oeoo?e Fe4C
aeei?enoiaoaaeany aiaeia?/ia e?enoae?/ia no?oeoo?a, o?eueee aoii acioo
aoa cai?iaiee aoiiii aoaeaoeth.

Ca aeiiiiiaith iaoiaeo EIOI aoea ?ic?aoiaaia aeaeo?iiia no?oeoo?a
i?o?eaea cae?ca Fe4N, iiaia ? ia?oe?aeuei? u?eueiino? noai?a (UN) yeiai
cia?aaeai? ia ?en. 3 Aaeaioia ciia oe?eiith 20 aA oi?io?oueny
caeaa?eueoiai 3 d-noaiaie Fe ? 2 s -, 2 p-i?a?oaeyie N. Noaie, ye?
eaaeaoue a?ey aeia aaeaioii? ciie oi?iothoueny N 2 s- ? Fe(2) 4
pi?a?oaeyie. Aia?aaoe/ia u?eeia oe?eiith 8 aA a?aeae?ey? aia?aaoe/iee
eioa?aae, a yeiio i?aaaeththoue 2 p-noaie acioo, a oaeiae

? iaaaeeeee aianie 3 d- ? 4 p-noai?a Fe(2). U?euei?noue 4 p-? 3 d-
noai?a Fe(1) a oeueiio aia?aaoe/iiio ?ioa?aae? iano?eueee iaea, ui ieie
iiaeia ciaoooaaoe. Oaeei /eiii, ia? i?noea a?a?eaeecaoe?y 4 p- ? 3
d-noai?a Fe(2) ? 2 s-, 2 p-noai?a N. A?a?eaeecaoe?? aaeaioieo noai?a
Fe(1) ? N iaia?.

Ciiia no?oeoo?a a?iioaoe/io? niieoee Fe4C a cia/i?e i??? iaaaaeo? ciiio
no?oeoo?o Fe4N, ??cieoey o?eueee a iieiaeaii? 2 s-, 2 p-i?a?oaeae C ?
aiaeia?/ieo i?a?oaeae N. Aoiiiee iioaioe?ae aeey aoaeaoeth neaaoa o
ii??aiyii? c acioii, oiio aia?aaoe/iee ?ioa?aae 2 s-2 p a 3 ?ace iaioee.
?ioa a?aei?ii?noue — a iieiaeaii? ??aiy Oa?i?. Ia ?en.2 cia?aaeaia
iiaia UN aeey Fe4N ? Fe4C iiaeeco ??aiy Oa?i?. ??aaiue Oa?i? aeey Fe4N
ciaoiaeeoueny a eieaeueiiio i?i?ioi? e?eai? UN, ui iiaea aooe
na?ae/aiiyi noaa?eueiino? aeaii? e?enoae?/ii? no?oeoo?e. Oea oaeiae
iiynith? iacia/io aaee/eio aeaeo?iiii? i?ia?aeiino? a Fe4N. ??aaiue
Oa?i? aeey Fe4C ciaoiaeeoueny o eieaeueiiio iaeneioi? e?eai? UN, ?
inoaiiy aeineoue aaeeea, oi oea iiaea aooe a?aeiia?aeaeueiei ca
ianoaa?euei?noue ea?a?aeo Fe4C.

Ine?eueee i?o?eae cae?ca Fe4N — oa?iiaaiaoee, aeey iueiai aoee
?ic?aoiaai? eiaeeuei? iaai?oi? iiiaioe aoii?a (Oaae. 1). Iiaeia aa/eoe
a?aeiinii aaeeeo ??cieoeth i?ae iaai?oieie iiiaioaie aeaio aoii?a
cae?ca. Caaaeyee neaae?e aca?iiae?? Fe(1)-N ?iciiae?e Nd(E) aocueeee,
d-noaie c? ‘ni?iii-aaa?o’ iaeaea caiiaiai? ? ??aaiue Oa?i? ia?aoeiathoue
o?eueee Fe(1) d-noaie ‘ni?i-aiec’; d-noaie Fe(2) oe?oa ? ??aaiue Oa?i?
ia?aoeia? ye ‘ni?i-aaa?o’ ? ‘ni?i-aiec’ noaie. Oiio M(Fe(1)) a 1.5 ?ac
a?eueoa, i?ae M(Fe(2)). Oai?aoe/i? cia/aiiy iaai?oieo iiiaio?a aeia?a
ocaiaeaeothoueny c aenia?eiaioaeueieie aeaieie.

Oaaeeoey 1

Eieaeueii iaaiioii iiiaioe M(B) i ?oii s-, p-, d- I f-eiiiiiaioe aeey
?iciiiaiioieo aoiiia Fe4N ?acii c aenia?eiaioaeueiei cia/aiiyi Mexp.

Aoii Ms Mp Md Mf M Mexp

Fe(1) -0.015 -0.060 2.985 0.020 2.930 3.00

Fe(2) -0.003 -0.011 1.998 0.005 1.989 2.00

N 0.000 0.034 0.025 — -0.059 —

Es -0.005 0.000 — — 0.005 —

Aeey i?o?eaea cae?ca Fe4N aoee i?iaaaeai? oai?aoe/i? ?ic?aooiee
?aioaai?anueeeo ai?n?e-ieo niaeo??a (?en. 4). K-nioaa Fe(2) oe?oa, i?ae
K-nioaa Fe(1) ? ia? aeiaeaoeiao oiieo no?oeoo?o

ia aeiaaioaeeueia?e /anoei?. Oea a?aeaeaa? a?eueo ??aiii??iee ?iciiae?e
eeaeo?ii?a p-neiao??? Fe(2) ii aia?aaoe/iei ciiai aai, ?ioeie neiaaie,
neeueio Fe(2)-N s-p ? p-d a?a?eaeecaoe?th noai?a, ui eieae?ciaai? a?ey
aeia aaeaioii? ciie, aea u?euei?noue s- ? p-noai?a N aaeeea. Aeinyaiooi
aa?iee ca?a oai?aoe/ieo niaeo??a c aenia?eiaioaeueieie.

A /aoaa?oiio ?icae?e? iaaaaeai? ?acoeueoaoe ?ic?aooie?a aia?aaoe/ii?
ciiii? no?oeoo?e ? ?aioaai?anueeeo ai?n?eieo niaeo??a oeaiaioeoo Fe3C.

Ia a?aei?io a?ae Fe4N oeaiaioeo Fe3C ia? neeaaeio i?oi?iia?/io ?ao?oeo
(i?inoi?iaa a?oia Pnma) oa o?noiaaeoeyoue aoii?a ia aeaiaioa?io eii??eo:
8 aoii?a Fe(2), 4 aoiie Fe(1) ? 4 — aoaeaoeth C. Eiai e?enoae?/io
no?oeoo?o iiaeia oyaeoe ye o?eeooio i?ecio, ui i?noeoue aoii aoaeaoeth,
yeee ioi/othoue 6 aoii?a cae?ca. Aoiie Fe(1) ? Fe(2) oeaiaioeoo eaaeaoue
ia iaeaea ??aieo a?aenoaiyo a?ae aoiio aoaeaoeth, oaeei /eiii, iiaeeeai
i?eionoeoe iaeiaeiaee nooi?iue aca?iiae?? Fe(1)-C oa Fe(2)-C.

Oeaiaioeo Fe3C ia? iaeaea aiaeia?/io aei i?o?eaeo cae?ca aeaeo?iiio
no?oeoo?o. A?ey aeia aaeaioii? ciie eaaeaoue C 2 s-noaie. Aia?aaoe/ia
u?eeia a?aeae?ey? aia?aaoe/iee ?ioa?aae, a yeiio i?aaaeththoue C 2
p-noaie. I?aeoe/ii iiaia ni?aiaae?iiy oi?ie e?eaeo UN C Np(E), Fe(1)
Np(E) ? Fe(2) Np(E) a aeaiiio ?ioa?aae?, aeicaiey? i?eionoeoe iayai?noue
cia/ii? a?a?eaeecaoe?? Fe 3 d — ? C 2 p-noai?a. Ia ??ai? Oa?i?
ciaoiaeyoueny, aieiaiei /eiii, 3 d-noaie cae?ca, ui iiynith? iaoae?/iee
oa?aeoa? aeaii? niieoee. Aianee 3 d-i?a?oaeae Fe(1) oa Fe(2) aei UN
iaeaea iaeiaeia?.

sse ni?iia?, oae ? iiai? iaai?oi? iiiaioe aoii?a iiaeaii a oaae. 2.
Iaea?eueoa cia/aiiy iathoue ni?iia? iiiaioe d-noai?a cae?ca. Ni?iia?
iiiaioe s- ? p-noai?a Fe, ye ? ni?iia? iiiaioe aoaeaoeth iai?aaeai? a
cai?ioith noi?iio. Ii??aiyiiy aeaieo oaae. 2 iieaco?, ui ni?iia? iiiaioe
a?ae??ciythoueny a?ae iiaieo iiiaio?a a iacia/i?e i???, ui na?ae/eoue
i?i iacia/io aaee/eio ni?i-i?a?oaeueii? aca?iiae?? a Fe3C.

Oaaeeoey 2

Eieaeueii iaaiioii iiiaioe M(B) i niiiiai iiiaioe i ?oii s-, p-, i
d-eiiiiiaioe aeey ?icieo aoiiia Fe3C ?acii c aenia?eiaioaeueiei
cia/aiiyi Mexp.

Aoii (s (p (d ( Ms Mp Md M Mexp

Fe(1) -0.004 -0.019 1.956 1.933 -0.004 -0.019 2.013 1.990 1.78

Fe(2) -0.007 -0.027 1.872 1.839 -0.007 -0.026 1.918 1.885

C -0.009 -0.133 — -0.142 -0.009 -0.132 — -0.141 —

Aeey oeaiaioeoo Fe3C aoee oaeiae i?iaaaeai? ?ic?aooiee ?aioaai?anueeeo
ai?n?eieo niaeo??a (?en. 5). Ia Fe K-niaeo?? iiaeia aeae?eeoe o?e i?ee.
Ia?oee i?e, ui ciaoiaeeoueny a?ey aeia aaeaioii? ciie aecia/a?oueny 2
s-noaiaie aoaeaoeth. Aeua ciaoiaeeoueny i?e, yeee aecia/a?oueny C 2
p-noaiaie. ?, ia?aoo?, i?e, yeee eaaeeoue a?ey noae? aaeaioii? ciie
aecia/a?oueny 3 d-noaiaie cae?ca. sse iiaeia aa/eoe aeinyaiooa
caaeia?eueia ei?aeyoe?y i?ae aenia?eiaioaeueieie ? oai?aoe/ii
?ic?aoiaaieie ?aioaai?anueeeie ai?n?eieie niaeo?aie.

I’yoee ?icae?e i?enay/aiee oai?aoe/iiio aeine?aeaeaiith aeaeo?iiii?
no?oeoo?e ? eiaac?eieo aeanoeainoae nieaa?a CrNiFe2Hx (x=0,2,4). Aeai?
nieaae ooai?ththoue g ? e oace, aeey yeeo aoee aea?ai? a?aiaoeaio?iaaia
oao?aaiiaeueia (i?inoi?iaa a?oia P4/mmm) ? aaenaaiiaeueia
u?eueiioeeaaeaia (i?inoi?iaa a?oia P6m2) e?enoae?/i? no?oeoo?e (?en. 6a
? 6b).

Aoiie aiaeith aoee ?icoaoiaai? a ieoaaae?e/ieo ii?ao aeaiaioa?ieo
eii??ie g ? e oac, ye? iicia/ai?, ye H(1), H(2), ? H(3). I?e x=2
aiaeiaa? aoiie aoee ?icoaoiaai? a iiceoe?? H(2) aeey g ? H(1) aeey e
oace, oeae aea?? aoa cae?eniaiee oaeei /eiii, uia i?i?i?coaaoe iiaio
aia?a?th oac.

Aeey ioe?iee a?aeiinii? no?eeino? g ? e oac ia/enethaaeeny aia?a??
eiaac?? ia aeaiaioa?io eii??eo ca oaeith oi?ioeith:

aea Etotal — iiaia aia?a?y niieoee ? (Ei — noia iiaieo aia?a?e aoii?a,
ui ooai?ththoue niieoeo. ?ic?aoiaai? e?ea? caeaaeiino? aia?a?? eiaac??
a?ae na?aaeiueiai ?aae?ono A?aia?a-Caeooea aeey g ? e oac c ??ciei
ai?noii aiaeith iaaaaeai? ia ?en 7. Oeae ?acoeueoao iieaco?, ui i?e
iane/aii? g-oace aiaeiai, aiia noa? iano?eeith, a e oaca aeinyaa?
noaa?eueiiai noaio.

sse aeaeii c oaae. 3, ?ic?aoiaaia ?icoe?aiiy ?ao?oee aeey g ? e oac
neeaaeaei aeecueei 8 %, ui oe?eeii caaeia?eueii iiaiaeaeo?oueny c
aenia?eiaioaeueiei cia/aiiyi 5 %. Oai?aoe/i? ??aiiaaaei? cia/aiiy
ia?aiao??a ?ao?oee ciaoiaeyoueny o a?aeiia?aeiino? c aenia?eiaioaeueieie
aeaieie. Aeayea ??cieoey iiaea iiynithaaoenue i?enooi?noth a
aenia?eiaioaeueieo c?aceao aeii?oie C, Si, S, P ? aeineoue aaeeei?
e?eueeino? ia?aaioeth, ui ia aoee a?aoiaai? a i?iaaaeaiiio ?ic?aooieo.

Oaaeeoey 3

?ic?aoiaai? ??aiiaaaei? cia/aiiy ia?aiao??a ?ao?oee g ? e oac aequ, a
ii??aiyii? c aenia?eiaioaeueieie cia/aiiyie aexp (A).

Oaca Nieaa aequ aexp

( CrNiFe2 3.350 3.58

CrNiFe2H2 3.486 —

CrNiFe2H4 3.619 3.76

( CrNiFe2 2.370 2.53

CrNiFe2H2 2.481 —

CrNiFe2H4 2.550 2.66

?ic?aoiaai? iaie UN ia ??ai? Oa?i? N(EF) iaaaaeai? a oaae. 4. O
aeiaaeeo a?aenooiino? aiaeith o nieaa? N(EF) aeey g-oace cia/ii ieae/a,
i?ae aeey e-oace, ui o a?aeiia?aeiino? aei ?acoeueoao?a ?ic?aooie?a
iiaii? aia?a?? oa aenia?eiaioaeueieie aeaieie, iieaco?, ui g-oaca a?eueo
noaa?eueia, i?ae e-oaca.

Oaaeeoey 4

U?eueiono? noai?a ia ??ai? Oa?i? N(EF) (No./( eii. aA)) aeey g- ?
e-CrNiFe2Hx

?ic?aoiaai? i?e ??aiiaaaeieo cia/aiiyo ia?aiao??a e?enoae?/ii? ?ao?oee.

Oaca Nieaa N(EF)

( CrNiFe2 3.33

CrNiFe2H2 8.80

CrNiFe2H4 11.68

( CrNiFe2 10.47

CrNiFe2H2 5.45

CrNiFe2H4 6.80

Caaaeyee i?aeaeuaiith e?eueeino? aaeaioieo aeaeo?ii?a, coiiaeaiiio
aiaeiaaei iane/aiiyi, aia?a?? Oa?i? g ? e oac c?inee, iaeiae, ci?ia
iieiaeaiiy ??aiy Oa?i? ni?e/eith? ci?io a UN ia ??ai? Oa?i? N(EF).
??aaiue Oa?i? g-oace cnoaa?oueny aei iaeano? aeniei? UN, a oie /an ye EF
aeey e-oace cnoaa?oueny aei i?i?ioio UN. Oaeei /eiii, ci?ie UN ia ??ai?
Oa?i? i?aeoaa?aeaeothoue aeniiaee, ye? aoee io?eiai? c ii??aiyiiy
aia?a?e eiaac??, i?i oa, ui a ?acoeueoao? iane/aiiy aiaeiai gH-oaca noa?
iaio noaa?eueiith o ii??aiyii? c eH-oacith.

A?aeiii, ui aeniea UN ia ??ai? Oa?i? iiaea i?ecaiaeeoe ia o?eueee aei
no?oeoo?ii?, aea e aei iaai?oii? iano?eeino?. Oiio, aeey ??aiiaaaeieo
cia/aiue iino?eii? ?ao?oee aoee i?iaaaeai? ni?i-iiey?eciaai? ?ic?aooiee
aeaeo?iiii? no?oeoo?e nieaa?a CrNiFe2Hx (x=0, 2, 4). Eieaeuei? iaai?oi?
iiiaioe ? na?aaei? iaai?oi? iiiaioe ia 3d aoii, ?ic?aoiaai? aeey g ? e
oac, iaaaaeai? a oaae. 5.

Oaaeeoey 5

Iaai?oi? iiiaioe Cr MCr, Ni MNi, Fe MFe ? na?aaei?e iaai?oiee iiiaio
ia 3d aoii M((B)

Oaca Nieaa MCr MNi MFe Mav

( CrNiFe2 0.00 0.00 0.00 0.00

CrNiFe2H2 -0.41 0.20 0.90 0.40

CrNiFe2H4 1.25 0.34 1.11 1.20

( CrNiFe2 -0.10 0.25 0.32 0.20

CrNiFe2H2 -0.13 0.56 0.21 0.21

CrNiFe2H4 0.00 0.00 0.00 0.00

Ui noino?oueny a?aeiinii? noaa?eueiino? g- ? e-oac, a?aooaaiiy aoaeo?a
ni?iiai? iiey?ecaoe?? ia aieeaa? ia aeniiaee, io?eiai? c ?ic?aooie?a
iiaii? aia?a??, iaea?aeaieo aac a?aooaaiiy ni?iiai? iiey?ecaoe??.
Aeyaeaii, ui ci?ia iiaii? aia?a??, caaaeyee iaai?oiiio oii?yaeeoaaiith,
cia/ii iaioa ca ??cieoeth iiaieo aia?a?e g- ? e-oac c oaeei naiei
ai?noii aiaeith.

A oonoiio ?icae?e? iaaiai?ththoueny ?acoeueoaoe oai?aoe/iiai
aeine?aeaeaiiy aeaeo?iiii? no?oeoo?e, ?aioaai?anueeeo ai?n?eieo ?
iioe/ieo aeanoeainoae nee?oeeae?a o?iio Cr3Si, Cr5Si3 ? CrSi.

Nee?oeeaee Cr3Si ? CrSi ooai?ththoue i?ino? eoa?/i? no?oeoo?e
(i?inoi?ia? a?oie Pm3n ? P213), Cr5Si3 e?enoae?co?oueny o aea? oace —
oao?aaiiaeueio ? aaenaaiiaeueio, a iaoeo ?ic?aooieao aoea aeei?enoaia
ia?oa oaca (i?inoi?iaa a?oia I4mcm).

Ca aeiiiiiaith iaoiaeo EIOI aoea ?ic?aoiaaia aia?aaoe/ia ciiia no?oeoo?a
aeaieo nee?oeeae?a. Ia ?en. 8 iaaaaeai? iiai? UN Cr3Si, Cr5Si3 ? CrSi.
Iacaaaeath/e ia a?aei?iiino? e?enoae?/ieo no?oeoo? ? aeaeo?iiii?
no?oeoo?e caaaeaieo aeua niieoe, iiaeia aeae?eeoe caaaeuei? oaiaeaioe??
oi?ioaaiiy aia?aaoe/ii? ciiii? no?oeoo?e nee?oeeae?a o?iio Cr3Si, Cr5Si3
? CrSi.

Aaeaioia ciia oi?io?oueny s-, p-, d-i?a?oaeyie o?iio ? e?aii?th. A?ey
aeia aaeaioii? ciie, ciaoiaeyoueny noaie, ui iathoue caeaa?eueoiai Si
s-oa?aeoa?. Aeua ii aia?a??, ciaoiaeyoueny a?a?eaeeciaai? d-noaie o?iio
oa p-i?a?oae? e?aii?th. Iaaaeeeee aianie a UN a aeaiiio aia?aaoe/iiio
?ioa?aae? oaeiae aiinyoue s-, p-i?a?oae? o?iio ? d-i?a?oae? e?aii?th.
Iaea?eueoee aianie a UN a?ey noae? aaeaioii? ciie oa ia ??ai? Oa?i?
aiinyoue d-aeaeo?iie o?iio, ? oiio aeai? nee?oeeaee iathoue iaoaeaao
i?ia?aei?noue. I?e ca?eueoaii? ai?noo e?aii?th ?inoa oe?eia i?ea a?ey
aeia aaeaioii? ciie.

A aeai?e ?iaio? oaeiae aoee ?ic?aoiaai? K ? LIII niaeo?e o?iio ?
e?aii?th a nee?oeeaeao Cr3Si, Cr5Si3 ? CrSi, ye? aeia?a ocaiaeaeothoueny
c aenia?eiaioaeueieie aeaieie.

Aeey o?ueio nee?oeeae?a o?iio Cr3Si, Cr5Si3 ? CrSi aoee ?ic?aoiaai?
niaeo?aeuei? caeaaeiino? o?eoeaii? oa ae?enii? /anoeie ae?aeaeo?e/ii?
ooieoe??, a oaeiae a?aeaeaii? ni?iiiaeiino? ? ooieoe?? oa?aeoa?enoe/ieo
ao?ao aia?a?? aeaeo?ii?a a ?ioa?aae? aia?a?e oioii?a a?ae 0 aei 10 aA.

Ine?eueee nee?oeeaee Cr3Si oa CrSi iathoue eoa?/i? no?oeoo?e, a oeeo
aeiaaeeao ia? i?noea ?cio?iii?noue niaeo?aeueieo oa?aeoa?enoee. Ia ?en.
9 iiaeai? ae?eni? oa o?eoeai? /anoeie ae?aeaeo?e/ii? ooieoe?? aeaieo
nee?oeeae?a. Aiae?c UN iieaco?, ui ieceiaia?aaoe/ia /anoeia niaeo?o e1
oi?io?oueny, aieiaiei /eiii, ia?aoiaeaie c d-noai?a o?iio ia noaie aeua
??aiy Oa?i?, ei?ioeioaeeueiaa /anoeia ooai?aia ia?aoiaeaie c p-noai?a
e?aii?th ia iacaeiyo? noaie. Ia niaeo?? o?eoeaii? e2 /anoeie
ae?aeaeo?e/ii? ooieoe?? a?aeaeo? o? ae iniaeeaino?.

Ia a?aei?io a?ae eoa?/ieo Cr3Si oa CrS, o oao?aaiiaeueiiio Cr5Si3 ia?
i?noea ai?cio?ii?y iioe/ieo aeanoeainoae. Eiai iioe/i? aeanoeaino?
iiae?ai? iiia?aaei?i. Iniiaia ?ica?aei?noue i?ae iioe/ieiee ooieoe?yie
iiey?ecaoe?e e(c ? e((c, aea c — iai?aaeaiiy in? 4-ai ii?yaeeo, ia?
i?noea a aeiaaioaeeueia?e /anoei?. Oiio ?icaeyiaii ae?eueieoeth niaeo??a
a?aeaeaii? ni?iiiaeiino?, e1 ? niaeo?o aia?aaoe/ieo ao?ao ia ae?eueieoe?
a?ae 0 aei 1 yA (?en. 10). Ia niaeo?? a?aeaeaii? ni?iiiaeiino? Cr5Si3
aeey iiey?ecaoe?? e((c iiaeia aa/eoe aeaa eieaeueieo i?i?ioie: i?e 0. 23
? 0. 60 aA. Ia niaeo?? aeey iiey?ecaoeee e(c oe? iniaeeaino? cian?i
iaiii?oi?.

I?e ?icaeyae? niaeo?o oa?aeoa?enoe/ieo ao?ao aeey iiey?ecaoe?? e((c
iiaeia iii?oeoe aeaa ieaciiie i?e oeo aea aia?a?yo, a oie /an ye ia
niaeo?? ae?oai? iiey?ecaoe?? oe? ieaciiie aeae?eai? cia/ii neaaoa. Oeth
aea iniaeea?noue aeia?a aeaeii ia niaeo?? ae?enii? /anoeie
ae?aeaeo?e/ii? ooieoe??: i?e oeo aea cia/aiiyo aia?a?e e?eaa e1
ia?aoeia? inue aanoeen.

Iaiao?aeii a?aecia/eoe, ui oe?eia ia?oiai i?ea o?eoeaii? /anoeie
ae?aeaeo?e/ii? ooieoe?? a Cr3Si ia? oe?eio 1 yA, a Cr5Si3 aaea neeaaea?
aeanue 1.5 eA, a a iiiinee?oeeae? CrSi iaio 1

aA. I/aaeaeii, oea iia’ycaia ?c ci?iith /enea d-noai?a o?iio, ye?
i?eiaaeathoue ia aeaiaioa?io eii??eo.

INIIAI? ?ACOEUeOAOE OA AENIIAEE

?aae?ciaaia iaoiaeeea ?ic?aooieo aeaeo?iiii? no?oeoo?e oa iiaii? aia?a??
niieoe ia?ao?aeieo iaoae?a c acioii, aoaeaoeai, e?aii??i ? aiaeiai o
?aieao iaaeeaeaiiy eieaeueii? u?eueiino? ia iniia? iaoiaeo e?i?eieo
IO-i?a?oaeae.

?ic?aoiaai? aeaeo?iiia no?oeoo?a, iiaia ? ia?oe?aeuei? u?eueiino? noai?a
i?o?eaea cae?ca oa oeaiaioeoo a oe?ieiio aia?aaoe/iiio ?ioa?aae.
I?iaaaeaii ii??aiyiiy c aenia?eiaioaeueieie aeaieie, ui iaea?aeai?
iaoiaeii ?aioaai?anei? aien?eii? niaeo?ineii??.

?noioia i?aeaeuaiiy u?eueiino? noai?a ia ??ai? Oa?i? i?e cai?uaii? aoiio
acioo a e?enoae?/i?e ?ao?ooe? i?o?eaea cae?ca Fe4N aoiiii aoaeaoeth
ei?aeth? c? no?oeoo?iith iano?ee?noth ea?a?aea cae?ca Fe4N.

Aeyaeai? neeuei? 3 d-2 p ? 4 p-2 s aca?iiae?? i?ae aoiiaie Fe(2) ? N, ui
a?aeiia?aeathoue ca o?i?/iee ca’ycie o Fe4N. I?ae aoiiaie Fe(1) ? N oe?
aca?iiae?? ciaaaaeeeai iae?.

Aeyaeaia cia/ia a?a?eaeecaoe?y Fe 3 d ? C 2 p-noai?a, yea a?aeiia?aea?
ca o?i?/iee ca’ycie a Fe3C.

?ic?aooiee, aeeiiai? ia aac? iaoiaeo EIOI aeathoue aaeaeaaoiee iien
aenia?eiaioaeueii aei??yieo ?aioaai?anueeeo ai?n?eieo niaeo??a ?
iaai?oieo iiiaio?a oeaiaioeoo oa i?o?eaeo cae?ca.

I?iaaaeai? ?ic?aooiee aeaeo?iiii? no?oeoo?e oa aia?a?? eiaac?? nieaa?a
CrNiFe2Hx (x=0, 2, 4), iieacaee, ui oaciaee ia?ao?ae AOeE(AUO aeieea?
caaaeyee ci?i? aeaeo?iiii? no?oeoo?e.

?ic?aoiaaia ?icoe?aiiy ?ao?oee aeey g ? e oac nieaa?a CrNiFe2Hx (x=0, 2,
4) caaeia?eueii iiaiaeaeo?oueny c aenia?eiaioaeueiei cia/aiiyi.
Oai?aoe/i? ??aiiaaaei? cia/aiiy ia?aiao??a ?ao?oee ciaoiaeyoueny o
a?aeiia?aeiino? c aenia?eiaioaeueieie aeaieie.

I?iaaaeaii ia/eneaiiy aia?aaoe/ii? ciiiie no?oeoo?e, iiaii? oa
ia?oe?aeueieo u?eueiinoae noai?a, ?aioaai?anueeeo ai?n?eieo aeanoeainoae
nee?oeeae?a o?iio Cr3Si, Cr5Si3 oa CrSi. Ia/eneaii? ?aioaai?anuee?
ai?n?ei? niaeo?e aeia?a ocaiaeaeothoueny c aenia?eiaioaeueieie aeaieie.

?ic?aoiaai? ae?enia ? o?eoeaia /anoeie ae?aeaeo?e/ii? ooieoe??
nee?oeeae?a o?iio Cr3Si, Cr5Si3 ? CrSi. ?ic?aooiie ieaciiaeo /anoio o
Cr5Si3 iieacaa iayai?noue neeueii? ai?cio?ii?? o aeiaaioaeeueia?e
/anoei? niaeo??a, yea iiynith?oueny i?enooi?noth ieaciii?a i?e aia?a?yo
0.23 oa 0.60 aA ia niaeo?? ao?ao i?e iiey?ecaoe?? e((c ; ia niaeo??
iiey?ecaoe?? e(c oe? iniaeeaino? a?aenooi?.

INIIAI? AAOI?NUeE? IOAE?EAOe?? CA OAIITH AeENA?OAOe??

A.G. Vahney, V.N. Antonov, A.N. Yaresko, V.V. Nemoshkalenko, V.G.
Gavrilyuk, V.N. Uvarov, S.V. Borisenko. Theoretical and experimental
investi?ation of the electronic structure and X-ra? emission spectra of
Fe4N and Fe4C. Met. Ph?s. Adv. Tech. 1997, Vol.16, pp. 723-733.

A.A. Aaoiae, A.I. Aioiiia, A.I. ss?anueei, A.A. Iaiioeaeaiei, A.A.
Aaa?eethe. Oai?aoe/aneia e yenia?eiaioaeueiia enneaaeiaaiea yeaeo?iiiie
no?oeoo?u e ?aioaaiianeeo yienneiiiuo niaeo?ia Fe3C. Iaoaeeioeceea e
iiaaeoea oaoiieiaee 1996, oii 18, N 12 no?. 21-25.

A.G. Vakhney, A.N. Yaresko, V.N. Antonov, V.V. Nemoshkalenko, V.G.
Gavrilyuk, A.V. Tarasenko, I. Smurov. The effect of hydrogen on the
electronic structure and phase stability of iron-based alloys doped with
chromium and nickel. J. Phys.: Cond. Matter, 1998, 10, p. 6987—6994.

V.N. Antonov, V.V. Nemoshkalenko, V.G. Gavrilyuk, A.G. Vakhnei, J. Foct.
Electronic Structure of Some Complex Chromium Carbides. Met. Phys. Adv.
Tech. 1996, Vol.15, pp. 697-709.

AIIOAOe?ss

Aaoiae I.A. Aieea H, C, N ? Si ia aeaeo?iiio no?oeoo?o oa o?ce/i?
aeanoeaino? e?enoae?a ia iniia? niieoe Fe ? Cr.— ?oeiien.

Aeena?oaoe?y ia caeiaoooy iaoeiaiai nooiaiy eaiaeeaeaoa
o?ceei-iaoaiaoe/ieo iaoe ca niaoe?aeuei?noth 01.04.07 — o?ceea oaa?aeiai
o?ea.—?inoeooo iaoaeio?ceee ?i. A.A. Eo?aethiiaa IAI Oe?a?ie, Ee?a,
1998.

A ?aieao iaaeeaeaiiy eieaeueii? aeaeo?iiii? u?eueiino? ia iniia? iaoiaeo
EIOI i?iaaaeaii oai?aoe/ia aeine?aeaeaiiy ciiii? no?oeoo?e, u?eueiinoae
aeaeo?iiieo noai?a, ?aioaai?anueeeo ai?n?eieo niaeo??a oa iioe/ieo
aeanoeainoae i?o?eaea cae?ca Fe4N, ea?a?ae?a Fe4C oa Fe3C, nieaa?a
CrNiFe2Hx (x=0,2,4) ? nee?oeeae?a Cr3Si, Cr5Si3, CrSi. Iieacaii, ui
o?i?/iee ca’ycie o ieo??ae? cae?ca Fe4N aecia/a?oueny neeueieie
aca?iiae?yie 3 d-2 p oa 4 p-2 s i?ae aoiiaie Fe(2) ? N. ?noioia
i?aeaeuaiiy u?eueiinoae noai?a ia ??ai? Oa?i? i?e cai?uaii? aoiio acioo
a e?enoae?/i?e ?ao?ooe? i?o?eaea cae?ca Fe4N aoiiii aoaeaoeth ei?aeth?
c? no?oeoo?iith iano?eeinoth ea?a?aea cae?ca Fe4N. Ia iniia?
i?iaaaeaiiai ?ic?aooieo iiaii? aia?a?? o nieaaao CrNiFe2Hx (x=0,2,4)
iieacaii, ui oaciaee ia?ao?ae AOeE(AUO a?aeaoaa?oueny a ?acoeueoao?
ci?ie aeaeo?iiii? no?oeoo?o o aeaieo nieaaao. Neeueia ai?cio?ii?y
iioe/ieo aeanoeainoae o nee?oeeae? Cr5Si3 iiynith?oueny i?enooi?noth
ieaciii?a i?e aia?a?yo 0.23 i 0.60 aA ia niaeo?? aia?aaoe/ieo ao?ao
aeaeo?ii?a i?e iiey?ecaoe?? e((c.

Eeth/ia? neiaa: ea?a?aee, i?o?eaee, nee?oeeaee, nieaau, iaoiae EIOI,
aeaeo?iiia no?oeoo?a, ?aioaai?anuee? ai?n?ei? niaeo?e, iioe/i?
aeanoeaino?.

AIIIOAOeEss

Aaoiae A.A. Aeeyiea H, C, N e Si ia yeaeo?iiioth no?oeoo?o e oece/aneea
naienoaa e?enoaeeia ia iniiaa niaaeeiaiee Fe e Cr.— ?oeiienue.

Aeenna?oaoeey ia nieneaiea o/aiie noaiaie eaiaeeaeaoa
oeceei-iaoaiaoe/aneeo iaoe ii niaoeeaeueiinoe 01.04.07 — oeceea
oaa?aeiai oaea.—Einoeooo iaoaeeioeceee ei. A.A. Eo?aethiiaa IAI Oe?aeiu,
Eeaa, 1998.

A ?aieao i?eaeeaeaiey eieaeueiie yeaeo?iiiie ieioiinoe ia iniiaa iaoiaea
EIOI i?iaaaeaii oai?aoe/aneia enneaaeiaaiea ciiiie no?oeoo?u, ieioiinoae
yeaeo?iiiuo ninoiyiee, ?aioaaiianeeo yienneiiiuo niaeo?ia e iioe/aneeo
naienoa ieo?eaea aeaeaca Fe4N, ea?aeaeia Fe4C e Fe3C, nieaaia CrNiFe2Hx
(x=0,2,4) e neeeoeeaeia Cr3Si, Cr5Si3, CrSi. Iieacaii, /oi oeie/aneay
naycue a ieo?eaea aeaeaca Fe4N ii?aaeaeyaony neeueiuie acaeiiaeaenoaeyie
3 d-2 p e 4 p-2 s iaaeaeo aoiiaie Fe(2) e N. Nouanoaaiiia iiauoaiea
ieioiinoe ninoiyiee ia o?iaia Oa?ie i?e caiauaiee aoiia acioa a
e?enoaeee/aneie ?aoaoea ieo?eaea aeaeaca Fe4N aoiiii oaea?iaea
ei??aee?oao ni no?oeoo?iie iaonoie/eainoueth ea?aeaea aeaeaca Fe4N. Ia
iniiaa i?iaaaeaiiiai ?an/aoa iieiie yia?aee a nieaaao CrNiFe2Hx
(x=0,2,4) iieacaii, /oi oaciaue ia?aoiae AOeE(AIO i?ienoiaeeo a
?acoeueoaoa eciaiaiey yeaeo?iiiie no?oeoo?u a aeaiiuo nieaaao. Neeueiay
aiecio?iiey iioe/aneeo naienoa a neeeoeeaea Cr5Si3 iauyniyaony iaee/eai
ieaciiiia i?e yia?aeyo 0.23 e 0.60 yA ia niaeo?a yia?aaoe/aneeo iioa?ue
yeaeo?iiia iiey?ecaoeee e((c.

Eeth/aaua neiaa: ea?aeaeu, ieo?eaeu, neeeoeeaeu, nieaau, iaoiae EIOI,
yeaeo?iiiay no?oeoo?a, ?aioaaiianeea aienneiiiua niaeo?u, iioe/aneea
naienoaa.

SUMMARY

Vakhney A.G. The influence of H, C, N and Si on electronic structure and
physical properties of Fe and Cr based compounds.— Manuscript.

Thesis for the doctor’s degree by speciality 01.04.07 — solid state
physics. Institute for Metal Physics of National Academ? of Sciences of
Ukraine, Kiev, 1998.

Theoretical investigations of band structure, DOS, soft X-ray spectra
and optical properties of iron nitride Fe4N, carbides Fe4C and Fe3C,
CrNiFe2Hx (x=0, 2, 4) alloys and Cr3Si, Cr5Si3, CrSi silicides have been
carried out within the framework of LDA on the base of the LMTO method.
It’s shown that chemical bonding in Fe4N is determined b? strong 3 d-2 p
and 4 p-2 s interactions between Fe(2) and N atoms. Essential increasing
of DOS at Fermi ener?g after the substitution of nitrogen atom in Fe4N
unit cell by carbon one correlates with structural instability of Fe4N
carbide. On the base of total energy calculations it’s shown that the
FCC(HCP phase transformation in CrNiFe2Hx alloy is due to the changes in
the electronic structure. Strong anisotropy of optical properties in
Cr5Si3 silicide has been explained by the plasmons at the energies of
0.23 and 0.60 eV on the energy loss spectrum of e((c polarization.

Keywords: carbides, nitrides, silicides, alloys, LMTO method, electronic
structure, soft X-ray spectra, optical properties.

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