ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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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)

Abstract
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.


Keyword(s): 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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