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Chemical Bonding, Elasticity, And Valence Force Field Models: A Case Study For Α-Pt2si And Ptsi, Gus L. W. Hart, J. E. Klepeis, O. Beckstein, O. Pankratov
Chemical Bonding, Elasticity, And Valence Force Field Models: A Case Study For Α-Pt2si And Ptsi, Gus L. W. Hart, J. E. Klepeis, O. Beckstein, O. Pankratov
Faculty Publications
We have carried out a detailed study of the chemical bonding for two room-temperature stable platinum silicide phases, tetragonal α-Pt2Si. These elements of the bonding are further analyzed by constructing valence force field models using the results from recent first principles calculations of the six (nine) independent, nonzero elastic constants of α-Pt2Si (PtSi). The resulting volume-, radial-, and angular-dependent force constants provide insight into the relative strength of various bonding elements as well as the trends observed in the elastic constants themselves. The valence force field analysis yields quantitative information about the nature of the chemical bonding that is not …