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Atomic Computer Simulation: Large Scale Calculations of Defect Properties by Empirical Potentials
Author(s) -
Serra A.
Publication year - 2001
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 - 10.1002/1521-3951(200109)227:1<151::aid-pssb151>3.0.co;2-2
Subject(s) - scale (ratio) , atomic units , context (archaeology) , nanosecond , statistical physics , computer science , computational science , materials science , computational physics , physics , optics , geology , quantum mechanics , paleontology , laser
This paper is aimed at introducing computer simulation of extended defects in crystalline materials by means of empirical potentials. In this context we understand by large scale calculations those related to a number of atoms from 10 3 to 10 6 and/or a time scale of few nanoseconds (10 2 –10 4 ps) for the evolution of the processes studied.