Final report for DOE Grant Number DE-FG02-84ER45130 [Quantum-mechanically based interatomic potentials for transition metals]

2001 ◽  
Author(s):  
A.E. Carlsson
Keyword(s):  
Transition Metals ◽  
Final Report ◽  
Interatomic Potentials

Interatomic potentials in transition metals

1980 ◽  
Vol 53 (3-4) ◽  
pp. 121-126 ◽  
Author(s):  
D. G. Pettifor
Keyword(s):  
Transition Metals ◽  
Interatomic Potentials

scholarly journals First-Principles Interatomic Potentials for Transition Metals and Their Surfaces

1990 ◽  
Vol 193 ◽  
Author(s):  
John A. Moriarty ◽  
Robert B. Phillips
Keyword(s):  
Transition Metals ◽  
First Principles ◽  
Surface Relaxation ◽  
Structural Vacancy ◽  
Interatomic Potentials ◽  
Pseudopotential Theory ◽  
Embedded Atom ◽  
Bulk Volume ◽  
Average Electron ◽  
Embedding Function

ABSTRACTFor bulk transition metals, a first-principles generalized pseudopotential theory (GPT) of interatomic potentials has been developed in which the cohesive-energy unctional takes the form of a volume term plus sums over widely transferable two-, three-, and four-ion potentials. The GPT has been further extended to surfaces by making an internal transformation of this functional to an embedded-atom-like format in which the embedding function is identified as the bulk volume term and the atomic volume is replaced by an average electron density. Applications of the bulk and surface GPT to the calculation of structural, vacancy-formation, and surface energies in Cu and Mo, and to the investigation of surface relaxation and reconstruction in Mo are discussed.

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