Publication Date:
2016-01-26
Description:
Author(s): S. N. Khan and Markus Eisenbach We perform a Wang-Landau Monte-Carlo simulation of a Cu 0.5 Zn 0.5 order-disorder transition using 250 atoms and pairwise atom swaps inside a 5 × 5 × 5 body-centered-cubic supercell. Each time step uses energies calculated from density-functional theory via the all-electron Korringa-Kohn-Rostoker method an… [Phys. Rev. B 93, 024203] Published Mon Jan 25, 2016
Keywords:
Inhomogeneous, disordered, and partially ordered systems
Print ISSN:
1098-0121
Electronic ISSN:
1095-3795
Topics:
Physics
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