Lattice Strain Due to an Atomic Vacancy
SD Li and MS Sellers and C Basaran and AJ Schultz and DA Kofke, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 10, 2798-2808 (2009).
Volumetric strain can be divided into two parts: strain due to bond distance change and strain due to vacancy sources and sinks. In this paper, efforts are focused on studying the atomic lattice strain due to a vacancy in an FCC metal lattice with molecular dynamics simulation (MDS). The result has been compared with that from a continuum mechanics method. It is shown that using a continuum mechanics approach yields constitutive results similar to the ones obtained based purely on molecular dynamics considerations.
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