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Binding-energy relations and equations of state for the 4d and 5d transition metals

T. Qin, R. Drautz, D. G. Pettifor

Physical Review B, 78, 214108,1-12, (2008)

DOI: 10.1103/PhysRevB.78.214108

Download: BibTEX

A recently proposed six-parameter mixed power-exponential expression is tested against density-functional theory binding-energy curves and equations of state across the 4d and 5d transition-metal series. It is shown to remove known failures of the popular Birch-Murnaghan, extended Rydberg, and generalized Morse expressions in that it is able to not only reproduce the observed hard-core repulsion of the early transition metals under compression but also remove predicted spurious oscillations in the binding-energy relations under expansion. However, it is unable to fit the well-known anomalous behavior of the equation of state for lanthanum.

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{"type":"article", "name":"t.qin200812", "author":"T. Qin and R. Drautz and D. G. Pettifor", "title":"Bindingenergy relations and equations of state for the 4\textit{d} and 5\textit{d} transition metals", "journal":"Physical Review B", "volume":"78", "OPTnumber":"21", "OPTmonth":"12", "year":"2008", "OPTpages":"214108,1-12", "OPTnote":"", "OPTkey":"binding energy; density functional theory; equations of state; gold; hafnium; lutetium; molybdenum; silver; tantalum; tungsten; yttrium", "DOI":"10.1103/PhysRevB.78.214108"}
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