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Title: Predicting the properties of the lead alloys from DFT calculations

We provide qualitative results for the physical properties of the lead alloys at atomic scale by using DFT calculations. Our approach is based on the two assumptions: (i) the geometric structure of lead atoms provides a matrix where the alloying elements can take their positions in the structure as substitutions and (ii) there is a small probability of a direct interaction between the alloying elements, thus the interactions of each alloying element may be approximated by the interactions to the lead matrix. DFT calculations are used to investigate the interaction between several types of impurities and the lead matrix for low concentrations of the alloying element. We report results such as the enthalpy of formation, charge transfer and mechanical stress induced by the impurities in the lead matrix; these results can be used as qualitative guide in tuning the physico-chemical properties of the lead alloys.
Authors:
;  [1]
  1. National Institute for Research and Development of Isotopic and Molecular Technologies, 67-103 Donat, 400293 Cluj-Napoca (Romania)
Publication Date:
OSTI Identifier:
22494489
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1700; Journal Issue: 1; Conference: PIM 2015: 10. international conference on processes in isotopes and molecules, Cluj-Napoca (Romania), 23-25 Sep 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; APPROXIMATIONS; ATOMS; CHEMICAL PROPERTIES; CONCENTRATION RATIO; DENSITY FUNCTIONAL METHOD; FORMATION HEAT; GEOMETRY; IMPURITIES; INTERACTIONS; LEAD; LEAD ALLOYS; PHYSICAL PROPERTIES; PROBABILITY; PROBABILITY DENSITY FUNCTIONS; STRESSES; TUNING