Name
Abstract | ||
|---|---|---|
The virial and Hardy methods provide accurate local stresses for single component materials such as monatomic metals. In contrast to the elemental material case, both methods provide poor estimates of the local stress for multicomponent materials. Using binary materials such as CaO, SiC and AlN and homogeneous strain, we demonstrate that there are several sources for the slow convergence of the virial and Hardy local stresses to the bulk values. Different approaches such as enforced stoichiometry, atomic localization functions and the atomic voronoi volume are used to improve the convergence and increase the spatial resolution of the local stress. The virial method with enforced stoichiometry and atomic voronoi volumes is the most accurate, giving exact stress values by the first atomic shell. In the general case, not assuming stoichiometry, the virial method with localization functions converge to 93% of the bulk value by the third atomic shell. This work may be particularly useful for the real-time description of stresses in simulations of shock waves and deformation dynamics. |
Year | DOI | Venue |
|---|---|---|
2009 | 10.1016/j.jcp.2009.08.024 | J. Comput. Physics |
Keywords | Field | DocType |
shock waves,bulk value,virial method,atomic localization function,localization function,molecular dynamics,46.40.cd,02.70.ns,atomic shell,local stress,multicomponent system,exact stress value,virial stress,atomic voronoi volume,local stress calculation,cauchy stress,hardy method,61.43.bn,accurate local stress,hardy local stress,83.85.st,computer simulation,materials science,electronic structure,simulation,spatial resolution,molecular dynamic,shock wave,wave propagation,stoichiometry,real time,stress relaxation,convergence | Statistical physics,Virial theorem,Thermodynamics,Electronic structure,Monatomic ion,Mathematical analysis,Voronoi diagram,Molecular dynamics,Shock wave,Deformation (mechanics),Cauchy stress tensor,Mathematics | Journal |
Volume | Issue | ISSN |
228 | 22 | Journal of Computational Physics |
Citations | PageRank | References |
0 | 0.34 | 0 |
Authors | ||
2 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Paulo S. Branicio | 1 | 10 | 2.46 |
| David J. Srolovitz | 2 | 5 | 3.08 |