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A modified embedded-atom method interatomic potential for Germanium

Author:
Eun Ha Kim   Young-Han Shin   Byeong-Joo Lee  


Journal:
Calphad


Issue Date:
2008


Abstract(summary):

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.[All rights reserved Elsevier].


Page:
0-42


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