Zirconium phase diagram from ab initio molecular dynamics

被引：1

作者：

Chirkov, P. V. ^{[1
]}

Eltsov, G. S. ^{[1
]}

Karavaev, A. V. ^{[1
]}

Dremov, V. V. ^{[1
]}

Mirzoev, A. A. ^{[2
]}

机构：

[1] Fed State Unitary Enterprise Russian Fed Nucl Ctr, Zababakhin All Russia Res Inst Tech Phys, Snezhinsk 456770, Chelyabinsk Reg, Russia

[2] South Ural State Univ, Chelyabinsk 454010, Russia

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2024年 / 241卷

基金：

俄罗斯科学基金会;

关键词：

Zirconium; Phase diagram; Ab initio molecular dynamics; Phonons; Temperature Dependent Effective Potential; Thermodynamic integration; TOTAL-ENERGY CALCULATIONS; TEMPERATURE-DEPENDENCE; HIGH-PRESSURE; BCC PHASE; TRANSITION; TRANSFORMATIONS; COMPRESSIBILITY; SOLIDS; METALS; STRAIN;

D O I：

10.1016/j.commatsci.2024.113057

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The paper presents analysis of precision of a phonon -based free energy calculation technique (Temperature Dependent Effective Potential method) in comparison with the thermodynamic integration method within classical molecular dynamics. It is shown that the use of the second order force constants is insufficient for accurate calculations of free energies at elevated temperatures due to noticeable anharmonic contributions to lattice vibrations. On the other hand, reliable calculations of the crystal phase equilibrium lines requires free energy accuracy better than 1-3 meV per atom. Based upon the obtained results the Temperature Dependent Effective Potential technique is applied to the detailed study of the solid-state Zr phase diagram from ab initio molecular dynamics that may be achieved if force constants up to the fourth order are used. The calculated zirconium phase diagram is in good agreement with experiment. The a - /3 - co triple point was determined at P approximate to 6 . 74 GPa, T approximate to 837 K.

引用

页数：8

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