Bond-order potential for point and extended defect simulations in tungsten

作者：Ahlgren T^*; Heinola K; Juslin N; Kuronen A

来源：Journal of Applied Physics, 2010, 107(3): 033516.

DOI：10.1063/1.3298466

• binding energy
• interstitials
• potential energy functions
• tungsten
• vacancies (crystal)

A reactive interatomic bond-order potential for bcc tungsten is presented. Special attention in the potential development was given for obtaining accurate formation and migration energies for point defects, making the potential useful in atomic scale simulations of point and extended defects. The potential was used to calculate binding energies and trapping distances for vacancies in vacancy clusters and the recombination radius for self-interstitial atom and monovacancy.

• 出版日期2010-2