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Title: Development of glue-type potentials for the Al-Pb system: Phase diagram calculation

Abstract

Empirical many-body potentials of the glue-type have been constructed for the Al-Pb system using the force matching method. The potentials are fitted to experimental data, physical quantities derived from ab initio linear muffin-tin orbitals calculations and a massive quantum mechanical database of atomic forces generated using ultrasoft pseudopotentials in conjunction with ab initio molecular statics simulations. Monte Carlo simulations using these potentials have been employed to compute an Al-Pb phase diagram which is in fair agreement with experimental data.

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Carnegie Melton Univ., Pittsburgh, PA (US)
Sponsoring Org.:
USDOE; National Science Foundation (NSF)
OSTI Identifier:
20075931
DOE Contract Number:  
FG03-99ER45773
Resource Type:
Journal Article
Journal Name:
Acta Materialia
Additional Journal Information:
Journal Volume: 48; Journal Issue: 8; Other Information: PBD: 11 May 2000; Journal ID: ISSN 1359-6454
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; PHASE DIAGRAMS; ALUMINIUM ALLOYS; LEAD ALLOYS; COMPUTERIZED SIMULATION; QUANTUM MECHANICS; POTENTIALS; MONTE CARLO METHOD; VALIDATION

Citation Formats

Landa, A., Wynblatt, P., Siegel, D.J., Adams, J.B., Mryasov, O.N., and Liu, X.Y. Development of glue-type potentials for the Al-Pb system: Phase diagram calculation. United States: N. p., 2000. Web. doi:10.1016/S1359-6454(00)00002-1.
Landa, A., Wynblatt, P., Siegel, D.J., Adams, J.B., Mryasov, O.N., & Liu, X.Y. Development of glue-type potentials for the Al-Pb system: Phase diagram calculation. United States. doi:10.1016/S1359-6454(00)00002-1.
Landa, A., Wynblatt, P., Siegel, D.J., Adams, J.B., Mryasov, O.N., and Liu, X.Y. Thu . "Development of glue-type potentials for the Al-Pb system: Phase diagram calculation". United States. doi:10.1016/S1359-6454(00)00002-1.
@article{osti_20075931,
title = {Development of glue-type potentials for the Al-Pb system: Phase diagram calculation},
author = {Landa, A. and Wynblatt, P. and Siegel, D.J. and Adams, J.B. and Mryasov, O.N. and Liu, X.Y.},
abstractNote = {Empirical many-body potentials of the glue-type have been constructed for the Al-Pb system using the force matching method. The potentials are fitted to experimental data, physical quantities derived from ab initio linear muffin-tin orbitals calculations and a massive quantum mechanical database of atomic forces generated using ultrasoft pseudopotentials in conjunction with ab initio molecular statics simulations. Monte Carlo simulations using these potentials have been employed to compute an Al-Pb phase diagram which is in fair agreement with experimental data.},
doi = {10.1016/S1359-6454(00)00002-1},
journal = {Acta Materialia},
issn = {1359-6454},
number = 8,
volume = 48,
place = {United States},
year = {2000},
month = {5}
}