A modified embedded-atom method interatomic potential for germanium
SCIE
SCOPUS
- Title
- A modified embedded-atom method interatomic potential for germanium
- Authors
- Kim, EH; Shin, YH; Lee, BJ
- Date Issued
- 2008-03
- Publisher
- PERGAMON-ELSEVIER SCIENCE LTD
- Abstract
- A semi-empirical interatomic potential for germanium has been developed based on the modified embedded-atom method (MEAM) formalism. The new potential describes various fundamental physical properties of germanium: elastic, structural, point defect, surface, thermal properties (except melting point), etc., in better agreement with experimental data or first principles calculations than any other empirical potential ever developed. When compared to the previously developed MEAM Ge potential [M.I. Baskes, J.S. Nelson, A.F. Wright, Phys. Rev. B 40 (1989) 6085], certain improvements are made in descriptions of surface relaxations, point defects, thermal expansion and amorphous structure. The potential has the same formalism as already developed MEAM potentials for bcc, fcc and hcp elements, and can be easily extended to describe various metal-silicon multi-component systems. (C) 2007 Elsevier Ltd. All rights reserved.
- Keywords
- semi-empirical interatomic potential; modified embedded-atom method; germanium; MOLECULAR-DYNAMICS SIMULATION; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; FE-C SYSTEM; STRUCTURAL-PROPERTIES; AMORPHOUS-GERMANIUM; LATTICE-PARAMETER; GE(100) SURFACE; SELF-DIFFUSION; FCC METALS
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/108094
- DOI
- 10.1016/j.calphad.2007.12.003
- ISSN
- 0364-5916
- Article Type
- Article
- Citation
- CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, vol. 32, no. 1, page. 34 - 42, 2008-03
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