EAM CALCULATIONS OF THE THERMODYNAMICS OF AMORPHOUS COPPER

Authors
Citation
Tm. Brown et Jb. Adams, EAM CALCULATIONS OF THE THERMODYNAMICS OF AMORPHOUS COPPER, Journal of non-crystalline solids, 180(2-3), 1995, pp. 275-284
Citations number
43
Categorie Soggetti
Material Science, Ceramics
ISSN journal
00223093
Volume
180
Issue
2-3
Year of publication
1995
Pages
275 - 284
Database
ISI
SICI code
0022-3093(1995)180:2-3<275:ECOTTO>2.0.ZU;2-A
Abstract
The structure and thermodynamics of pure amorphous Cu is studied with molecular dynamics, Monte Carlo and quasi-harmonic calculations using the embedded atom method. The pair distribution function, atomic volum e, thermal expansion, enthalpy, entropy, and Gibbs free energy are cal culated for the crystalline, liquid and amorphous phases. The glass tr ansition temperature of the amorphous phase is found to be approximate ly 400 K (similar to 0.3T(m)). The free energy difference between the amorphous and supercooled liquid phases was determined to be at most 0 .01 eV per atom. The free energy of the liquid and crystalline phases in our calculation is found to agree within 0.4% of experiment over th e temperature range 400-2200 K. The free energy of the glass is found to be fairly well described by the simple Turnbull model. This is the first atomic-level calculation of the free energy of a metallic glass.