An ab initio pair potential applied to metals

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.

[1]  Lars Hedin,et al.  Explicit local exchange-correlation potentials , 1971 .

[2]  J. M. Rowe,et al.  Crystal Dynamics of Copper , 1967 .

[3]  C. D. Gelatt,et al.  First-principles calculations of the theoretical tensile strength of copper , 1980 .

[4]  C. D. Gelatt,et al.  Cohesive properties of metallic compounds: Augmented-spherical-wave calculations , 1979 .

[5]  V. L. Moruzzi,et al.  Calculated electronic properties of metals , 1978 .

[6]  D. Pettifor.  Theory of the crystal structures of transition metals at absolute zero. , 1970 .

[7]  N. Ashcroft.  Ion-Ion Interactions in Metals: Their Nature and Physical Manifestations , 1972 .

[8]  Frederick Milstein,et al.  Applicability of exponentially attractive and repulsive interatomic potential functions in the description of cubic crystals , 1973 .

[9]  D. Pettifor.  Theory of energy bands and related properties of 4d transition metals. III. s and d contributions to the equation of state , 1978 .

[10]  C. D. Gelatt,et al.  Renormalized atoms: Cohesion in transition metals , 1977 .

[11]  W. D. Wilson,et al.  Defect Calculations for FCC and BCC Metals , 1972 .

[12]  R. Cowley,et al.  Crystal Dynamics of Potassium. I. Pseudopotential Analysis of Phonon Dispersion Curves at 9°K , 1966 .

[13]  John Arthur Simmons,et al.  FUNDAMENTAL ASPECTS OF DISLOCATION THEORY. VOLUME II. Conference Held at Gaithersburg, Maryland, April 21--25, 1969. , 1970 .

[14]  Janet E. Jones,et al.  On the Calculation of Certain Crystal Potential Constants, and on the Cubic Crystal of Least Potential Energy , 1925 .

[15]  Herbert F. Wang,et al.  Single Crystal Elastic Constants and Calculated Aggregate Properties. A Handbook , 1971 .

[16]  A. Woods,et al.  Lattice Dynamics of Niobium-Molybdenum Alloys , 1968 .

[17]  L. Hedin,et al.  A local exchange-correlation potential for the spin polarized case. i , 1972 .