Dynamical Equations For The Period Vectors In A Periodic System Under Constant External Stress

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Gang_Liu_Dynamical_Equations_2014.pdf (329.5 KB)

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Liu, Gang

Date

2016-05-17

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journal article

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en

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Dynamic Equations , Crystal Period Vectors , Periodic Boundary Conditions , Stress , Molecular Dynamics

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The purpose of this paper is to derive the dynamical equations for the period vectors of a periodic system under constant external stress. The explicit starting point is Newton’s second law applied to halves of the system. Later statistics over indistinguishable translated states and forces associated with transport of momentum are applied to the resulting dynamical equations. In the final expressions, the period vectors are driven by the imbalance between internal and external stresses. The internal stress is shown to have both full interaction and kinetic-energy terms.

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http://hdl.handle.net/1974/14424

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0008-4204

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Centre for Advanced Computing Faculty Publications