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New Simple Analytical Many‐Body Potential for Covalent Materials
Author(s) -
Cai J.
Publication year - 1999
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/(sici)1521-3951(199903)212:1<9::aid-pssb9>3.0.co;2-4
Subject(s) - simple (philosophy) , atom (system on chip) , interatomic potential , parameterized complexity , chemistry , function (biology) , atomic physics , chemical physics , molecular physics , computational chemistry , physics , materials science , statistical physics , molecular dynamics , mathematics , computer science , philosophy , epistemology , combinatorics , evolutionary biology , biology , embedded system
A new simple analytical many‐body potential is presented by considering the screening effect of the electron density between atoms. The effect of atom k on screening the interaction between atoms i and j is given by a simple function of ( r ik + r jk — r ij ) where r ij , r ik , r jk are the interatomic distances between atoms i and j , i and k , and j and k , respectively. This parameterized potential is specifically applied to silicon, where shear behavior, point defects, concerted exchange path, surface reconstruction, clusters and bulk phase stability are investigated.