Becquerelite mineral phase: crystal structure and thermodynamic and mechanical stability by using periodic DFT-Reference-Cited by-同舟云学术

Becquerelite mineral phase: crystal structure and thermodynamic and mechanical stability by using periodic DFT

Published:2018 Issue:43 Volume:8 Page:24599-24616
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Colmenero Francisco¹²³^ORCID,Fernández Ana María⁴⁵⁶³^ORCID,Timón Vicente¹²³^ORCID,Cobos Joaquin⁴⁵⁶³^ORCID

Affiliation:

1. Instituto de Estructura de la Materia (IEM-CSIC)

2. 28006 Madrid

3. Spain

4. Centro de Investigaciones Energéticas

5. Medioambientales y Tecnológicas (CIEMAT)

6. Madrid

Abstract

The full crystal structure of becquerelite mineral phase was successfully determined using theoretical solid-state methods for the first time. Additionally, a complete study of its thermodynamic and mechanical properties and stability is reported.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2018/RA/C8RA04678F

Reference167 articles.

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