Vacancy and phonon dispersion properties of Be, Co, Hf, Mg, and Re by modified embedded atom method potentials

Hyok-Chol Ri; Hak-Son Jin; Jong-Chol Cha; He Yang

doi:10.1007/s00894-021-04759-4

Vacancy and phonon dispersion properties of Be, Co, Hf, Mg, and Re by modified embedded atom method potentials

J Mol Model. 2021 May 7;27(6):156. doi: 10.1007/s00894-021-04759-4.

Authors

Hyok-Chol Ri¹, Hak-Son Jin², Jong-Chol Cha³, He Yang⁴

Affiliations

¹ Faculty of Energy Science, Kim Il Sung University, Pyongyang, Democratic People's Republic of Korea.
² Faculty of Energy Science, Kim Il Sung University, Pyongyang, Democratic People's Republic of Korea. jhs0916@126.com.
³ Faculty of Physics, Kim Hyong Jik Normal University, Pyongyang, Democratic People's Republic of Korea.
⁴ Institute of Resources and Environment, School of Metallurgy, Northeastern University, Shenyang, 110819, Liaoning, China.

PMID: 33961100
DOI: 10.1007/s00894-021-04759-4

Abstract

The modified embedded atom method (MEAM) potentials improved by Jin et al. (Appl. Phys. A120 (2015), p. 189) were applied to calculate the mono- and bi-vacancy properties as well as the phonon dispersions for hexagonal close-packed (HCP) metals Be, Co, Hf, Mg, and Re. We expressed the formulas for calculating the mono- and bi-vacancy properties by the molecular static (MS) method based on the MEAM potentials for HCP metals. The lattice dynamics (LD) method and the MEAM potentials were adopted to calculate the phonon dispersion properties. The calculation results show better agreement with the experimental data than the previous calculations by using the unimproved embedded atom model.

Keywords: Embedded atom method; HCP metal; Lattice dynamics; Phonon dispersion; Vacancy property.