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First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr(2)(WO(4))(PO(4))(2)

[Image: see text] The negative thermal expansion (NTE) material Zr(2)(WO(4))(PO(4))(2) has been investigated for the first time within the framework of the density functional perturbation theory (DFPT). The structural, mechanical, and thermodynamic properties of this material have been predicted usi...

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Detalles Bibliográficos
Autores principales:	Weck, Philippe F., Kim, Eunja, Gordon, Margaret E., Greathouse, Jeffery A., Dingreville, Rémi, Bryan, Charles R.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2018
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6644104/ https://www.ncbi.nlm.nih.gov/pubmed/31458228 http://dx.doi.org/10.1021/acsomega.8b02456

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