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“…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). …”
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“…Analyses of the results of first-principles calculations and TEM image simulations for various Ti vacancy structure models indicate that two particular oxygen atoms around each Ti vacancy are desorbed, suggesting the sites where atomic reduction first occurs.…”
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“…Vacancies therefore could be a key plastic flow localization agent as well as damage agent in hydrogen environment.…”
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“…Our numerical simulations, based on experimentally-feasible parameters, indicate that decoherence of Nitrogen-Vacancy centers can be controlled externally to a very large extend.…”
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“…Mobile oxygen vacancies were proposed to explain high-temperature chemical reactions half a century ago. …”
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“…Because local concentration of vacancies in any material is bounded, their motion must be accompanied by nonlinear effects. …”
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“…We show that lattice engineering with periodic distributions of vacancies yields a hybrid type of nodal-line semimetals which possess symmetry-enforced nodal lines and accidental nodal lines, with the latter endowed with an enhanced robustness to perturbations. …”
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“…A study is carried out which investigates the effects of the mono-vacancies of boron (VB) and nitrogen (VN) and the co-vacancies of nitrogen (N), and boron (B) on the energetics and the structural, electronic, and magnetic properties of an h-BN/graphene heterobilayer using first-principles calculations within the framework of the density functional theory (DFT). …”
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