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Titolo:
Structures and physical properties of epsilon-FeSi-type and CsCl-type RuSistudied by first-principles pseudopotential calculations
Autore:
Vocadlo, L; Price, GD; Wood, IG;
Indirizzi:
Univ Coll London, Res Sch Geol & Geophys Sci, London WC1E 6BT, England Univ Coll London London England WC1E 6BT s Sci, London WC1E 6BT, England
Titolo Testata:
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE
, volume: 56, anno: 2000,
parte:, 3
pagine: 369 - 376
SICI:
0108-7681(200006)56:<369:SAPPOE>2.0.ZU;2-R
Fonte:
ISI
Lingua:
ENG
Soggetto:
TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; ELECTRONIC-PROPERTIES; ULTRASOFT PSEUDOPOTENTIALS; BAND-STRUCTURE; IRON SILICIDE; COMPRESSIBILITY; TRANSITION; TRANSPORT; SI(111);
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
36
Recensione:
Indirizzi per estratti:
Indirizzo: Wood, IG Univ Coll London, Res Sch Geol & Geophys Sci, Gower St, London WC1E 6BT, England Univ Coll London Gower St London England WC1E 6BT E 6BT, England
Citazione:
L. Vocadlo et al., "Structures and physical properties of epsilon-FeSi-type and CsCl-type RuSistudied by first-principles pseudopotential calculations", ACT CRYST B, 56, 2000, pp. 369-376

Abstract

An investigation of the relative stability of the two known polymorphs of RuSi, having the epsilon-FeSi and CsCl structures, has been made by first-principles pseudopotential calculations. The resulting cell volumes and fractional coordinates at P = 0 are in good agreement with experiment. Application of high pressure to the epsilon-FeSi phase of RuSi is predicted to produce a structure having almost perfect sevenfold coordination. However, it appears that RuSi having the CsCl-type structure will be the thermodynamically most stable phase for pressures greater than 3.6 GPa. Fitting of the calculated internal energy versus volume to a fourth-order logarithmic equation of state led to values (at T = 0 K) for the bulk modulus, K-0, of 202 and244 GPa for the epsilon-FeSi and CsCl phases, respectively, in excellent agreement with experiment. Band-structure calculations for both phases are also presented.

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Documento generato il 30/11/20 alle ore 10:23:55