Structural stability and thermoelectric property optimization of Ca2Si-Reference-Cited by-同舟云学术

Structural stability and thermoelectric property optimization of Ca2Si

Published:2017 Issue:15 Volume:7 Page:8936-8943
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Xiong Rui¹²³⁴⁵,Sa Baisheng¹²³⁴⁵^ORCID,Miao Naihua⁶⁷⁸⁹¹⁰,Li Yan-Ling¹¹¹²¹³¹⁴^ORCID,Zhou Jian⁶⁷⁸⁹¹⁰,Pan Yuanchun⁶⁷⁸⁹¹⁰,Wen Cuilian¹²³⁴⁵,Wu Bo¹²³⁴⁵,Sun Zhimei⁶⁷⁸⁹¹⁰^ORCID

Affiliation:

1. College of Materials Science and Engineering

2. Fuzhou University, and Key Laboratory of Eco-materials Advanced Technology (Fuzhou University)

3. Fujian Province University

4. Fuzhou 350100

5. P. R. China

6. School of Materials Science and Engineering

7. and Center for Integrated Computational Materials Engineering

8. International Research Institute for Multidisciplinary Science

9. Beihang University

10. 100191 Beijing

11. School of Physics and Electronic Engineering

12. Jiangsu Normal University

13. Xuzhou

14. People's Republic of China

Abstract

By using an ab initio evolutionary algorithm structure search, low enthalpy criterion as well as stability analysis, we have found that cubic Fm3̄m Ca₂Si can be achieved under a negative external pressure.

Funder

Natural Science Foundation of Fujian Province

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2017/RA/C6RA28125G

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