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Equations of Motion and Calculations of Elastic Constants for a System under Anisotropic Loading
並列摘要
We derive a new set of equations of motion in conjunction with proper isothermal-isotension and isoenthalpic-isotension ensembles to be used in molecular dynamics simulations for a system under anisotropic loading. The new equations of motion satisfy the requirement of invariance of physical properties with respect to the simulation cell transformation, and hence are more appropriate for use in studying a system undergoing a structural transformation. We also present the correct expressions for calculating the elastic constants in these ensembles.
並列關鍵字
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Chen, S. H. (2005). 於鋰離子電池之銅電極上直接成長奈米碳管之應用研究 [master's thesis, National Taipei University of Technology]. Airiti Library. https://www.airitilibrary.com/Article/Detail?DocID=U0006-2007200513092800
延伸閱讀
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