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  4. № 19 2017
  5. P. 43

Calculation of the linear coefficient of thermal expansion of metallic HEAs from the first principles

A.Khachatrian
 

I. M. Frantsevich Institute for Problems of Materials Science of the NAS of Ukraine, Omeliana Pritsaka str.,3, Kyiv, 03142, Ukraine
Mathematical Models and Computing Experiment in Material Science - Kiev: Frantsevich Institute for Problems of Materials Science NASU, 2017, #19
http://www.materials.kiev.ua/article/2731

Abstract

The energies of the electron-ion system for the metallic alloy 0,142Al—0,143Fe—0,143Ti—0,143Zr—0,143V—0,143Hf—0,143Cr were calculated, using the pseudo-potential method, and it is shown that the bcc structure is realized. The linear thermal expansion coefficient of the alloy is calculated using the quasiharmonic approximation.


COEFFICIENT OF THERMAL EXPANSION, ELECTRON–ION SYSTEM, HIGH-ENTROPY ALLOY, PSEUDOPOTENTIAL METHOD

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