TY - GEN
T1 - Self diffusion parameters from non-empirical pair potentials
AU - Dorfman, S.
AU - Fuks, D.
AU - Pelleg, J.
AU - Rashkeev, S.
PY - 1993/1/1
Y1 - 1993/1/1
N2 - A scheme for construction of the pair potential from non-empirical calculations of electronic structure of solids is suggested. As an example, parameters of Lennard-Jones potential are obtained for fcc Cs, based on LMTO calculations of energy parameters. Vacancy formation and migration energies for fcc Cs are calculated from this first-principles pair potential. In addition, the frequency of vibration and the jump probability of an atom are calculated and it is shown that they are direction dependent.
AB - A scheme for construction of the pair potential from non-empirical calculations of electronic structure of solids is suggested. As an example, parameters of Lennard-Jones potential are obtained for fcc Cs, based on LMTO calculations of energy parameters. Vacancy formation and migration energies for fcc Cs are calculated from this first-principles pair potential. In addition, the frequency of vibration and the jump probability of an atom are calculated and it is shown that they are direction dependent.
UR - http://www.scopus.com/inward/record.url?scp=0027277535&partnerID=8YFLogxK
M3 - Conference contribution
AN - SCOPUS:0027277535
SN - 1558991867
T3 - Materials Research Society Symposium Proceedings
SP - 193
EP - 198
BT - Materials Theory and Modelling
PB - Publ by Materials Research Society
T2 - Proceedings of the Materials Research Society Symposium
Y2 - 30 November 1992 through 3 December 1992
ER -