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

Hak-Son Jin; Song-Nam Ho; Hyok-Chol Ri; He Yang

doi:10.1007/s00894-021-04678-4

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

J Mol Model. 2021 Mar 2;27(3):99. doi: 10.1007/s00894-021-04678-4.

Authors

Hak-Son Jin¹, Song-Nam Ho², Hyok-Chol Ri², He Yang³

Affiliations

¹ Faculty of Energy Science, Kim Il Sung University, Pyongyang, Democratic People's Republic of Korea. jhs0916@126.com.
² Faculty of Energy Science, Kim Il Sung University, Pyongyang, Democratic People's Republic of Korea.
³ Institute of Resources and Environment, School of Metallurgy, Northeastern University, Shenyang, 110819, Liaoning, China.

PMID: 33651175
DOI: 10.1007/s00894-021-04678-4

Abstract

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.

Keywords: Alloy potential; Binary alloy; Dilute heat; EAM; Formation enthalpy; HCP metal.