Work

Ab initio based empirical potential applied to tungsten at high pressure

Year: 2017

Type: article

Abstract: 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.

Source: Physical review. B./Physical review. B

DOI: 10.1103/physrevb.95.184101

Authors: Robert C. Ehemann, Jeremy W. Nicklas, Hyoungki Park, John W. Wilkins

Institutions: The Ohio State University, Ohio Supercomputer Center

Language: English

Topic: Microstructure and mechanical properties

Subfield: Metals and Alloys

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

Funder: U.S. Department of Energy

Awards: MODELING DYNAMICALLY AND SPATIALLY COMPLEX MATERIALS, MODELING DYNAMICALLY AND SPATIALLY COMPLEX MATERIALS