Temperature dependent mechanical properties of Mo–Si–B compounds via ab initio molecular dynamics | Zendy

Chamila C. Dharmawardhana | Zendy; Ridwan Sakidja | Zendy; S. Aryal | Zendy; W. Y. Ching | Zendy

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Temperature dependent mechanical properties of Mo–Si–B compounds via ab initio molecular dynamics

Author(s) -

Chamila C. Dharmawardhana,

Ridwan Sakidja,

S. Aryal,

W. Y. Ching

Publication year - 2013

Publication title -

apl materials

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.571

H-Index - 60

ISSN - 2166-532X

DOI - 10.1063/1.4809539

Subject(s) - thermal expansion , materials science , ternary operation , ab initio , ab initio quantum chemistry methods , molecular dynamics , thermodynamics , anisotropy , negative thermal expansion , chemistry , computational chemistry , molecule , composite material , organic chemistry , computer science , programming language , physics , quantum mechanics

A new method was proposed to obtain high temperature mechanical properties with a combination of ab initio molecular dynamics and stress-strain analyses. It was applied to compounds in the Mo–Si–B ternary system, namely, T1 (Mo5Si3) and T2 (Mo5SiB2) phases. The calculated coefficient of thermal expansion, thermal expansion anisotropy, and elastic constants agree well with those from the available experiments. The method enables us to theoretically access these properties up to 2000 K

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