Simulation of solids at nonzero temperatures in the grand-canonical ensemble

Journal Article · Tue Mar 15 04:00:00 EST 1994 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.49.7639· OSTI ID:5158577

Phillpot, S R ^[1]

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1. Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States)

A methodology is developed for the simulation of solids in the grand-canonical ensemble at nonzero temperatures. Unlike canonical-ensemble simulations, this allows vacancies, interstitials, and substitutional impurities to be treated in a systematic way. The utility of the method is demonstrated by considering the reconstruction of the (110) surface of gold.

• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 5158577
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 49:11; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
360104 -- Metals & Alloys-- Physical Properties
COPPER
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
ELEMENTS
ENERGY
EPITAXY
EQUILIBRIUM
FREE ENERGY
GOLD
INTERSTITIALS
METALS
PHYSICAL PROPERTIES
POINT DEFECTS
SURFACE ENERGY
SURFACE PROPERTIES
TEMPERATURE DEPENDENCE
TEMPERATURE RANGE
TEMPERATURE RANGE 0000-0013 K
TEMPERATURE ZERO K
THERMODYNAMIC PROPERTIES
TRANSITION ELEMENTS
VACANCIES