Bulk modulus for polar covalent crystals

A microscopic empirical model of bulk modulus based on atomic-scale parameters is proposed. These parameters include the bond length, the effective bonded valence electron (EBVE) number, and the coordination number product of two bonded atoms, etc. The estimated bulk moduli from our model are in goo...

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Detalles Bibliográficos
Autores principales: Xu, Bo, Wang, Qianqian, Tian, Yongjun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2013
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3810668/
https://www.ncbi.nlm.nih.gov/pubmed/24166098
http://dx.doi.org/10.1038/srep03068
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author Xu, Bo
Wang, Qianqian
Tian, Yongjun
author_facet Xu, Bo
Wang, Qianqian
Tian, Yongjun
author_sort Xu, Bo
collection PubMed
description A microscopic empirical model of bulk modulus based on atomic-scale parameters is proposed. These parameters include the bond length, the effective bonded valence electron (EBVE) number, and the coordination number product of two bonded atoms, etc. The estimated bulk moduli from our model are in good agreement with experimental values for various polar covalent crystals including ionic crystals. Our current work sheds lights on the nature of bulk modulus, provides useful clues for design of crystals with low compressibility, and is applicable to complex crystals such as minerals of geophysical importance.
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spelling pubmed-38106682013-10-29 Bulk modulus for polar covalent crystals Xu, Bo Wang, Qianqian Tian, Yongjun Sci Rep Article A microscopic empirical model of bulk modulus based on atomic-scale parameters is proposed. These parameters include the bond length, the effective bonded valence electron (EBVE) number, and the coordination number product of two bonded atoms, etc. The estimated bulk moduli from our model are in good agreement with experimental values for various polar covalent crystals including ionic crystals. Our current work sheds lights on the nature of bulk modulus, provides useful clues for design of crystals with low compressibility, and is applicable to complex crystals such as minerals of geophysical importance. Nature Publishing Group 2013-10-29 /pmc/articles/PMC3810668/ /pubmed/24166098 http://dx.doi.org/10.1038/srep03068 Text en Copyright © 2013, Macmillan Publishers Limited. All rights reserved http://creativecommons.org/licenses/by-nc-sa/3.0/ This work is licensed under a Creative Commons Attribution-NonCommercial-ShareALike 3.0 Unported License. To view a copy of this license, visit http://creativecommons.org/licenses/by-nc-sa/3.0/
spellingShingle Article
Xu, Bo
Wang, Qianqian
Tian, Yongjun
Bulk modulus for polar covalent crystals
title Bulk modulus for polar covalent crystals
title_full Bulk modulus for polar covalent crystals
title_fullStr Bulk modulus for polar covalent crystals
title_full_unstemmed Bulk modulus for polar covalent crystals
title_short Bulk modulus for polar covalent crystals
title_sort bulk modulus for polar covalent crystals
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3810668/
https://www.ncbi.nlm.nih.gov/pubmed/24166098
http://dx.doi.org/10.1038/srep03068
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