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Molecular dynamics simulations of the temperature‐dependent behavior of aluminum, copper, and platinum
Author(s) -
Alper Howard E.,
Politzer Peter
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(2000)76:5<670::aid-qua10>3.0.co;2-q
Subject(s) - copper , platinum , molecular dynamics , chemistry , thermodynamics , aluminium , compressibility , isothermal process , atom (system on chip) , embedded atom model , heat capacity , thermal expansion , computational chemistry , physics , embedded system , biochemistry , organic chemistry , computer science , catalysis
We have investigated a molecular dynamics procedure for simulating the temperature‐dependent behavior of three face‐centered‐cubic metals: aluminum, copper, and platinum. A potential due to Cai and Ye, which includes both pairwise additive and multibody terms, was used in conjunction with the CHARMM code. The properties calculated were the interaction energy per atom, the radial distribution function, the mean‐square fluctuation in atomic positions, the coefficient of thermal expansion, the isothermal compressibility, and the heat capacities at constant pressure and volume. These properties were evaluated at 100° intervals from 300 to 1100 K for copper and platinum and from 300 to 800 K for aluminum, at pressures of 1 and 10,000 atm. Overall, the results were quite satisfactory. Except in one instance, the qualitative variations with temperature were reproduced reasonably well, and there was frequently also good quantitative agreement, especially at the lower temperatures. In general, the poorest results were obtained for aluminum. Some possible reasons for this are discussed. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 76: 670–676, 2000