Temperature and pressure in computational crystallography: a case study of ice
Acta Crystallographica Section A, Volume A66, page s74--s75 - 2010
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A notorious problem of computational crystallography are temperature and pressure. The importance of these factors in crystallography becomes obvious by the widespread polymorphism. Here we present molecular dynamic simulations as an alternative to effective potentials with intrinsic temperature and pressure effects. An excellent test case is ice, since it is very well investigated and 15 different crystal structures are known. Proton transfer, diffusion, and proton order/disorder in the ice crystals are studied.
Références BibTex
@Article{HCKD10a,
author = {Hofmann, D. and Cogoni, M. and Kuleshova, L. and D'Aguanno, B.},
title = {Temperature and pressure in computational crystallography: a case study of ice},
journal = {Acta Crystallographica Section A},
volume = {A66},
pages = {s74--s75},
year = {2010},
url = {https://publications.crs4.it/pubdocs/2010/HCKD10a},
}