| Issue |
J. Phys. Colloques
Volume 49, Number C5, Octobre 1988
Interface Science and Engineering '87An International Conference on the Structure and Properties of Internal Interfaces |
|
|---|---|---|
| Page(s) | C5-375 - C5-379 | |
| DOI | https://doi.org/10.1051/jphyscol:1988543 | |
Interface Science and Engineering '87
An International Conference on the Structure and Properties of Internal Interfaces
J. Phys. Colloques 49 (1988) C5-375-C5-379
DOI: 10.1051/jphyscol:1988543
1 Materials Science Division, Argonne National Laboratory, Argonne, IL 60439, U.S.A.
2 Dept. of Nuclear Engineering, MIT, Cambridge, MA 02139
An International Conference on the Structure and Properties of Internal Interfaces
J. Phys. Colloques 49 (1988) C5-375-C5-379
DOI: 10.1051/jphyscol:1988543
FREE ENERGY CALCULATION VIA MD : METHODOLOGY AND APPLICATION TO BICRYSTALS
J.F. LUTSKO1, D. WOLF1 et S. YIP1, 21 Materials Science Division, Argonne National Laboratory, Argonne, IL 60439, U.S.A.
2 Dept. of Nuclear Engineering, MIT, Cambridge, MA 02139
Abstract
Three independent methods for the calculation of free energies via molecular dynamics are used to determine the free energies of crystalline solids. The relative accuracy and computational efficiency of the methods is compared and discussed. The free energies of two Cu bicrystals are then computed and compared over a wide range of temperatures and their relative stabilities are discussed.