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Crystal Period Vectors under External Stress in Statistical Physics

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Submitted:

20 February 2020

Posted:

21 February 2020

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Abstract
In crystal periodic structure prediction, a basic and general equation is needed to determine their period vectors (cell edge vectors), especially under arbitrary external stress. It was derived in Newtonian dynamics years ago, which can be combined with quantum physics by further modeling. Here a new and concise approach based on the principles of statistical physics was employed to derive it into a new form, then applicable to both classical physics and quantum physics by its own. The new form also turned out to be the specific explicit equilibrium condition and the equation of state for crystals under external stress and temperature. Contrary to a general belief, the new form also concluded that harmonic oscillators can cause crystal thermal expansion.
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Subject: Physical Sciences  -   Condensed Matter Physics
Copyright: This open access article is published under a Creative Commons CC BY 4.0 license, which permit the free download, distribution, and reuse, provided that the author and preprint are cited in any reuse.
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