<i>Ab initio</i> molecular dynamics study on the disordered Li–Ga–Sn system-Reference-Cited by-同舟云学术

Ab initio molecular dynamics study on the disordered Li–Ga–Sn system

Published:2022 Issue:17 Volume:24 Page:10537-10547
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ding An¹^ORCID,Han Bo¹,Zhang Shiwei¹^ORCID,Huang Qi¹,Wang Jianchuan¹^ORCID,Wei Chengyang²,Du Yong¹,Seifert Hans J.³

Affiliation:

1. State Key Laboratory of Powder Metallurgy, Central South University, 410083, Changsha, China

2. Guangdong Zhaoqing Insititute of Quality Inspection & metrology, 526070, Zhaoqing, China

3. Institute for Applied Materials (IAM-AWP), Karlsruhe Institute of Technology, 76344, Eggenstein-Leopoldshafen, Germany

Abstract

AIMD simulations are performed to understand the structural, thermodynamic and thermophysical properties of disordered Li–Ga–Sn alloys formed in the initial stage of lithiation of liquid Ga91.6Sn8.4.

Funder

National Natural Science Foundation of China

Natural Science Foundation of Hunan Province

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP00618A

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5. Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase

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