J 2011

Transformation paths in transition-metal disilicides

KÁŇA, Tomáš, Mojmír ŠOB and Vaclav VITEK

Basic information

Original name

Transformation paths in transition-metal disilicides

Name in Czech

Transformační dráhy v disilicidech tranzitivních kovů

Authors

KÁŇA, Tomáš (203 Czech Republic), Mojmír ŠOB (203 Czech Republic, guarantor, belonging to the institution) and Vaclav VITEK (840 United States of America)

Edition

Key Engineering Materials, 2011, 1013-9826

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10302 Condensed matter physics

Country of publisher

Switzerland

Confidentiality degree

není předmětem státního či obchodního tajemství

Impact factor

Impact factor: 0.224 in 2005

RIV identification code

RIV/00216224:14310/11:00057311

Organization unit

Faculty of Science

DOI

UT WoS

000291704700010

Keywords (in Czech)

Elektronová struktura; ab initio výpočty; disilicidy; fázové transformace

Keywords in English

Ab initio calculations; electronic structure; disilicides; phase transformations

Tags

Změněno: 12/4/2013 10:36, Ing. Andrea Mikešková

Abstract

V originále

We suggest and investigate three possible displacive transformation paths between the ideal C11b, C40 and C54 structures in MoSi2, VSi2 and TiSi2 by calculating ab initio total energie along these paths. An estimate of transition temperatures based on the calculated energy barriers leads to values comparable with the melting temperatures of the disilicides studied. This confirms their high temperature stability and indicates that if a phase transformation between C11b, C40 and C54 structures of the disilicides takes place, then its prevailing mechanism should be diffusional rather than martensitic like. During the transformations studied, atoms come as close together as, for example, in configurations with interstitials. Hence, the present ab initio results can also help in fitting adjustable parameters of semi-empirical interatomic potentials for the transition-metal disilicides, in particular of the repulsion at short separations of atoms.

Links

ED1.1.00/02.0068, research and development project
Name: CEITEC - central european institute of technology
GA202/09/1786, research and development project
Name: Teoretické studium hranic zrn s bodovými poruchami a jejich agregáty
Investor: Czech Science Foundation, Theoretical studies of grain boundaries with point defects and their aggregates
MSM0021622410, plan (intention)
Name: Fyzikální a chemické vlastnosti pokročilých materiálů a struktur
Investor: Ministry of Education, Youth and Sports of the CR, Physical and chemical properties of advanced materials and structures