Calculation of Lattice Defect Saddle-Point Configurations

✍ Scribed by E. J. Savino; A. M. Monti

• Publisher: John Wiley and Sons
• Year: 1984
• Tongue: English
• Weight: 680 KB
• Volume: 121
• Category: Article
• ISSN: 0370-1972
• DOI: 10.1002/pssb.2221210210

✦ Synopsis

Abstract

A numerical method for calculating lattice defect atomic configurations corresponding to energy local extrema is presented. It is designed for locating and calculating the defect saddle‐point configuration. The method is used for obtaining the vacancy and divacancy migration energy in a h.c.p. lattice. The lattice atoms are identified by their coordinates and bonded together by a short‐range pair interatomic potential fitted to some Mg properties.