Characterization of amorphous LixSi structures from ReaxFF via accelerated exploration of local minima-Reference-Cited by-同舟云学术

Characterization of amorphous LixSi structures from ReaxFF via accelerated exploration of local minima

Published:2021 Issue:31 Volume:23 Page:16776-16784
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Fernandez Francisco¹²³⁴²^ORCID,Paz Sergio Alexis⁵²³⁶²^ORCID,Otero Manuel¹²³⁴²^ORCID,Barraco Daniel¹²³⁴²^ORCID,Leiva Ezequiel P. M.⁵²³⁶²^ORCID

Affiliation:

1. Universidad Nacional de Córdoba, Facultad de Matemática, Astronomía, Física y Computación

2. Córdoba (X5000HUA)

3. Argentina

4. Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Instituto de Física Enrique Gaviola

5. Universidad Nacional de Córdoba, Facultad de Ciencias Químicas, Departamento de Química Teórica y Computacional

6. Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Instituto de Fisicoquímica de Córdoba (INFIQC)

Abstract

Computer simulations of Si–Li amorphous alloys of interest for electrochemical experiments are performed. Accelerated exploration of local minima allows the analysis of structures in different compositions.

Funder

Consejo Nacional de Investigaciones Científicas y Técnicas

Fondo para la Investigación Científica y Tecnológica

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP02216D

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