Formation enthalpies and dilute heats of HCP-HCP disordered binary alloys: modified ones of embedded atom method potentials

被引:0
作者
Hak-Son Jin
Song-Nam Ho
Hyok-Chol Ri
He Yang
机构
[1] Kim Il Sung University,Faculty of Energy Science
[2] Northeastern University,Institute of Resources and Environment, School of Metallurgy
来源
Journal of Molecular Modeling | 2021年 / 27卷
关键词
EAM; HCP metal; Binary alloy; Alloy potential; Formation enthalpy; Dilute heat;
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学科分类号
摘要
The formation enthalpies and the dilute heats of HCP-HCP disordered binary alloys were evaluated by employing the improved ones of the modified analytic embedded atom method (EAM) potentials for HCP metals. We calculated the formation enthalpies according to the concentration of alloy elements for 36 kinds of HCP-HCP disordered binary alloys by using the modified ones of embedded atom method potentials for HCP metals proposed by Jin et al. (Appl. Phys. A120, 2015, 189), Johnson’s alloy potential model, and Vegard’s law. We derived the formulas to calculate the dilute heats of HCP-HCP binary alloys and evaluated the dilute heats for 56 kinds of HCP-HCP disordered binary alloys. The present results of the formation enthalpies and the dilute heats for HCP-HCP binary alloys are basically consistent with the experimental data, the first principle calculations, and the calculations by Miedema theory. Our results agree with the available experimental results better than the modified analytic EAM calculation results.
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