期刊
PHYSICAL REVIEW B
卷 78, 期 21, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.214108
关键词
binding energy; density functional theory; equations of state; gold; hafnium; lutetium; molybdenum; silver; tantalum; tungsten; yttrium
资金
- EPSRC-GB [GR S81155/01]
- Engineering and Physical Sciences Research Council [GR/S81155/01] Funding Source: researchfish
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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