Calculation of Thermophysical Characteristics from First Principles Volume 3 - Issue 4

Zakarian D* and Khachatrian A

• Frantzevich Institute for Problems of Materials Science NAS, Kiev, Ukraine

Received: November 22, 2020;   Published: December 10, 2020

*Corresponding author: Zakarian D, Frantzevich Institute for Problems of Materials Science NAS, Kiev, Ukraine

DOI: 10.32474/MAMS.2020.03.000167

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Abstract

Using the pseudopotential method and the quasi-harmonic approximation, the following are calculated: the coefficient of linear thermal expansion (CLTE), the Debye temperature and their temperature dependencies. The temperature dependence of both characteristics, after approximation, is presented in analytical form. The results were compared with known tabular data. To check the reliability of the results, the calculations were carried out for pure metals as well. The difference between the calculated and tabular data does not exceed 7.3%. The presented model for calculating the CLTE of multielement alloys adequately reflects the results of thermal expansion of materials, considering such effects as phase transitions or the appearance of a second phase.

Keywords: Coefficient of linear thermal expansion; temperature dependence; pseudopotential method; quasi-harmonic approximation; debye temperature

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