科研之友
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摘要
Density-functional theory forces, stresses, and energies comprise a database from which the optimal parameters of a spline-based empirical potential combining Stillinger-Weber and modified embedded-atom forms are determined. The accuracy of the potential is demonstrated by calculations of ideal shear, stacking fault, vacancy migration, elastic constants, and phonons all between 0 and 100 GPa. Consistency with existing models and experiments is demonstrated by predictions of screw dislocation core structure and deformation twinning in a tungsten nanorod. Last, the potential is used to study the stabilization of fcc tungsten at high pressure.
- 出版日期2017-5-1
