The Determination of the Elastic Properties of Inhomogeneous Systems by Computer Simulation
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The derivation and implementation of various methods for the determination of the elastic constants of inhomogeneous classical systems is reviewed. These methods include the determination of bulk elastic constants by means of zero-temperature (lattice statics) and finite temperature (MD and MC) methods. Special attention is given to technical questions which arise in the derivation of these formulae such as the role of periodic boundary conditions, centre of mass motion and the modification of these formulae under the condition of finite stress.
KeywordsElastic Constant Finite Temperature Helmholtz Free Energy Interatomic Potential Dynamical Matrix
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