Crystal Period Vectors under External Stress in Statistical Physics

Gang Liu

doi:10.20944/preprints201904.0076.v3

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preprints.org > physical sciences > condensed matter physics > doi: 10.20944/preprints201904.0076.v3

Preprint Article Version 3 Preserved in Portico This version is not peer-reviewed

Crystal Period Vectors under External Stress in Statistical Physics

Gang Liu

Version 1 : Received: 3 April 2019 / Approved: 8 April 2019 / Online: 8 April 2019 (08:48:22 CEST)
Version 2 : Received: 23 April 2019 / Approved: 23 April 2019 / Online: 23 April 2019 (12:18:56 CEST)
Version 3 : Received: 16 November 2019 / Approved: 18 November 2019 / Online: 18 November 2019 (04:39:26 CET)
Version 4 : Received: 20 February 2020 / Approved: 21 February 2020 / Online: 21 February 2020 (07:35:09 CET)
Version 5 : Received: 25 February 2020 / Approved: 26 February 2020 / Online: 26 February 2020 (02:32:35 CET)
Version 6 : Received: 28 February 2020 / Approved: 2 March 2020 / Online: 2 March 2020 (03:39:40 CET)
Version 7 : Received: 1 April 2020 / Approved: 2 April 2020 / Online: 2 April 2020 (05:28:32 CEST)
Version 8 : Received: 20 April 2020 / Approved: 21 April 2020 / Online: 21 April 2020 (09:41:59 CEST)
Version 9 : Received: 1 July 2020 / Approved: 2 July 2020 / Online: 2 July 2020 (07:21:53 CEST)
Version 10 : Received: 10 August 2020 / Approved: 19 August 2020 / Online: 19 August 2020 (17:25:24 CEST)

A peer-reviewed article of this Preprint also exists.

Liu, G. A new equation for period vectors of crystals under external stress and temperature in statistical physics: mechanical equilibrium condition and equation of state. Eur. Phys. J. Plus 136, 48 (2021). https://doi.org/10.1140/epjp/s13360-020-01010-6 Liu, G. A new equation for period vectors of crystals under external stress and temperature in statistical physics: mechanical equilibrium condition and equation of state. Eur. Phys. J. Plus 136, 48 (2021). https://doi.org/10.1140/epjp/s13360-020-01010-6

Abstract

In crystal periodic structure prediction, a general equation is needed to determine the period vectors (cell edge vectors), especially when crystals are under arbitrary external stress. It has been derived in Newtonian dynamics years ago, which can be combined with quantum mechanics by further modeling. Here we derived such an equation in statistical physics, applicable to both classical physics and quantum physics by itself.

Keywords

period vectors; external stress; crystal struture prediction; statistical physics

Subject

Physical Sciences, Condensed Matter Physics

Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Comments (1)

Comment 1

Received: 18 November 2019
Commenter: Gang Liu
Commenter's Conflict of Interests: Author

Comment: Emphasis on that Eq. (6) applies to quantum physics by itself. Actually, it is the only rigorous one to determine crystal period vectors under general external stress from the quantum physics point of view. This work is also compared with elasticity. Otherwise, people may easily believe the problem has been solved in elasticity already, however this is not true.

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