Anab initiopair potential applied to metals
- 1 February 1980
- journal article
- research article
- Published by Taylor & Francis in Philosophical Magazine A
- Vol. 41 (2) , 241-250
- https://doi.org/10.1080/01418618008236139
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.Keywords
This publication has 15 references indexed in Scilit:
- First-principles calculations of the theoretical tensile strength of copperPhilosophical Magazine A, 1980
- Renormalized atoms: Cohesion in transition metalsPhysical Review B, 1977
- Charge densities and interionic potentials in simple metals: Nonlinear effects. IIPhysical Review B, 1975
- Applicability of exponentially attractive and repulsive interactomic potential functions in the description of cubic crystalsJournal of Applied Physics, 1973
- A local exchange-correlation potential for the spin polarized case. iJournal of Physics C: Solid State Physics, 1972
- Ion-Ion Interactions in Metals: Their Nature and Physical ManifestationsPublished by Springer Nature ,1972
- Defect Calculations for FCC and BCC MetalsPublished by Springer Nature ,1972
- Explicit local exchange-correlation potentialsJournal of Physics C: Solid State Physics, 1971
- Crystal Dynamics of Potassium. I. Pseudopotential Analysis of Phonon Dispersion Curves at 9°KPhysical Review B, 1966
- On the calculation of certain crystal potential constants, and on the cubic crystal of least potential energyProceedings of the Royal Society of London. Series A, Containing Papers of a Mathematical and Physical Character, 1925