Verification of ab-initio mixing enthalpy using thermodynamic simulation of phase equilibrium and the temperature dependences of the heat capacity of the bcc Fe- Cr alloys

10th International School-Conference on Materials for Extreme Environment: Development, Production and Application

Udovsky, A.L.^1,2 ; Vasilyev, D.A.^1

Baikov Institute of Metallurgy and Material Sciences, RAS, Leninskiy pr. 49, Moscow

119991, Russia^1

National Research Nuclear University MEPhI, Moscow Engineering Physics Institute, Kashirskoe highway, 31, Moscow

115409, Russia^2

关键词: Ab initio calculations;    Alloy compositions;    Calculated phase diagrams;    Degree of reliability;    Mixing enthalpy;    Temperature dependence;    Thermodynamic description;    Thermodynamic simulations;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/130/1/012065/pdf
DOI  :  10.1088/1757-899X/130/1/012065

来源: IOP

【 摘 要 】

The paper deals with application of physical-empirical models for the thermodynamic description of the bcc Fe-Cr alloys and phase equilibrium, as well as prediction of behavior of the temperature dependences of the specific heat of alloys. This approach allowed performing verification of ab-initio calculations results obtained by different authors for the mixing enthalpy at 0K which were used to assess the chemical part of the mixing enthalpy. Analysis of calculated phase diagram fragments and the temperature dependences of heat capacities for two alloy compositions and their comparison with experimental data, has allowed us to estimate the degree of reliability of various approximations used in ab-initio calculations, and thereby realize their verification for further practical use.