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.
Similar content being viewed by others
Data availability
All data used are transparent.
References
Daw MS, Baskes MI (1983). Phys. Rev. Lett. 50:1285
Daw MS, Baskes MI (1984). Phys. Rev. 29:6443
Johnson RA (1988). Phys. Rev. B 37:3924
Oh DJ, Johnson RA (1988). J. Mater. Res. 3:471
Oh DJ, Johnson RA (1989). J. Mater. Res. 4:1195
Johnson RA (1989). Phys. Rev. B 39:12554
Baskes MI (1992). Phys. Rev. B 46:2727
Baskes MI (1987). Phys. Rev. Lett. 59:2666
Zhang B, Quyang Y, Liao S, Jin Z (1999). Physica B 262:218
Zhang B, Hu W, Shu X (2003) Theory of embedded atom method and its application to materials science −atomic scale materials design theory. Hunan University Publication Press, Changsha
Hu W, Shu X, Zhang B (2002). Comput. Mater. Sci. 23:175
Hu W, Zhang B, Huang B, Gao F, Bacon DJ (2001). J. Phys. Condens. Matter 13:1193
Jin H, An J, Jong Y (2015). Appl. Phys. A Mater. Sci. Process. 120:189
Jin H, Pak J, Jong Y (2017). Appl. Phys. A Mater. Sci. Process. 123:257
Jon C, Jin H, Hwang C (2017). Radiat. Eff. Defects Solids 172:575
Jon C, Jin H, Ri C, Song P (2019). Philos. Mag. B 99:2604
Jong G, Song P, Jin H (2020). Indian J. Phys. 94:753
Jin H-S, Kim S-W, Kim K-C, Yang H (2020). J. Mol. Model. 26:189
Baskes MI, Johnson RA (1994). Modelling Simul. Mater. Sci. Eng. 2:147
Adda Y, Philibert J (1966) La Diffusion Dans les Solides Vol II. Presses Universitaires De France, Paris, p 1132
Cahoon JR, Sherby OD (1992). Metall. Trans. A. 23:2491
Johnson RA, Jr Beeler JR (1981) Interatomic Potentials and Crystalline Defects. The Metallurgical Society AIME, New York, p 165
Shewmon PG, Rhines FN (1954). Trans. TMS-AIME 200:1021
Liu X, Adams JB, Ercolessi F, Moriarty JA (1996). Modelling Simul. Mater. Sci. Eng. 4:293
Bacon DJ (1988). J. Nucl. Mater. 159:176
Stedman R, Amilius Z, Pauli R, Sundin O (1976). J. Phys. F: Met. Phys. 6:157
Wakabayashi N, Scherm RH, Smith HG (1982). Phys. Rev. B 25:5122
Stassis C, Arch D, McMasters OD, Harmon BN (1981). Phys. Rev. B 24:730
Gilat G, Rizzi G (1969). Phys. Rev. 185:971
Raubenheimer LJ, Gilat G (1967). Phys. Rev. 157:586
Code availability
The code was written on Matlab.R2016b.
Funding
This work was supported by the National Key Research and Development Program of China (2020YFC1909800).
Author information
Authors and Affiliations
Contributions
The first and second authors derived the formula and wrote the code together. The third and fourth authors worked together to process the calculation results.
Corresponding author
Ethics declarations
Ethics approval
This work has been neither published previously, nor under consideration for publication elsewhere.
Consent to participate
Its publication was approved by all the authors and tacitly by the responsible authorities.
Consent for publication
It will not be published elsewhere in the same form, in English or in any other language, without the written consent of the publisher.
Conflict of interest
The authors declare no competing interests.
Additional information
Publisher’s note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
About this article
Cite this article
Ri, HC., Jin, HS., Cha, JC. et al. Vacancy and phonon dispersion properties of Be, Co, Hf, Mg, and Re by modified embedded atom method potentials. J Mol Model 27, 156 (2021). https://doi.org/10.1007/s00894-021-04759-4
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s00894-021-04759-4