Philosophical magazine. A/Philosophical magazine. A. Physics of condensed matter. Structure, defects and mechanical properties · 1980 · 154 citations · 14 references
Natural SciencesMaterials SciencePhysicsComputational Materials ScienceMaterials PhysicsMetallic MaterialsAb Initio MethodsAlloysDensity Functional TheoryInteratomic PotentialsMetal MaterialsMetalsAb Initio Potential Energy SurfacesBonding EnergyCohesive EnergyEffective Pair PotentialsPair Potentials
Abstract An exact procedure is derived for inverting the cohesive energy of an isostructural one-component system as a function of volume to find the radial pair potential that will reproduce the cohesive energy function. Pair potentials for K, Cu and Mo constructed in this way are compared with standard pair potentials from the literature, and used to calculate elastic properties.
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