4.6 Article

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

Journal

PHYSICAL REVIEW B
Volume 78, Issue 21, Pages -

Publisher

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.214108

Keywords

binding energy; density functional theory; equations of state; gold; hafnium; lutetium; molybdenum; silver; tantalum; tungsten; yttrium

Funding

  1. EPSRC-GB [GR S81155/01]
  2. Engineering and Physical Sciences Research Council [GR/S81155/01] Funding Source: researchfish

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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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