SIMULATION OF SOLIDS AT NONZERO TEMPERATURES IN THE GRAND-CANONICAL ENSEMBLE

Authors
PHILLPOT SR
Citation
Sr. Phillpot, SIMULATION OF SOLIDS AT NONZERO TEMPERATURES IN THE GRAND-CANONICAL ENSEMBLE, Physical review. B, Condensed matter, 49(11), 1994, pp. 7639-7645
Citations number
27
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physical review. B, Condensed matter → ACNP
ISSN journal
01631829
Volume
49
Issue
11
Year of publication
1994
Pages
7639 - 7645
Database
ISI
SICI code
0163-1829(1994)49:11<7639:SOSANT>2.0.ZU;2-2
Abstract
A methodology is developed for the simulation of solids in the grand-c anonical ensemble at nonzero temperatures. Unlike canonical-ensemble s imulations, this allows vacancies, interstitials, and substitutional i mpurities to be treated in a systematic way. The utility of the method is demonstrated by considering the reconstruction of the (110) surfac e of gold.