Pressure Tuned Structural, Electronic and Elastic Properties of U3Si2C2: A First Principles Study

U3Si2C2 is expected to be a new nuclear fuel as a ternary compound of uranium, silicon and carbon. However, the relevant research on U3Si2C2 under accident condit...

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Autores principales:	Moran Bu, Yaolin Guo, Diwei Shi, Zhen Liu, Jiexi Song, Yifan Li, Erxiao Wu, Xinyu Chen, Yanqing Qin, Yang Yang, Shiyu Du
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	accident tolerant fuel U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub> density functional theory high pressure behavior Crystallography QD901-999
Acceso en línea:	https://doaj.org/article/5a92e225ade74f47a5dc624477a1394e
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spelling	oai:doaj.org-article:5a92e225ade74f47a5dc624477a1394e2021-11-25T17:19:37ZPressure Tuned Structural, Electronic and Elastic Properties of U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub>: A First Principles Study10.3390/cryst111114202073-4352https://doaj.org/article/5a92e225ade74f47a5dc624477a1394e2021-11-01T00:00:00Zhttps://www.mdpi.com/2073-4352/11/11/1420https://doaj.org/toc/2073-4352U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub> is expected to be a new nuclear fuel as a ternary compound of uranium, silicon and carbon. However, the relevant research on U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub> under accident conditions is rarely reported. Hence it is necessary to explore the service behavior of the potential U-Si-C ternary nuclear fuel in extreme environments. In this work, the structural characteristics, electronic behaviors and mechanical properties of U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub>, such as stable crystalline structures, density of states, charge distributions, electron localization function, electronic thermal conductivity and elastic modulus under extreme high pressure are calculated by density functional theory. The calculation results show that the lattice volume sharply increases when the external stress reached 9.8 GPa. Ionic and metallic nature coexist as to the bonding characteristics of U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub>, and the ionic takes the dominant position in bonding. The toughness of U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub> is predicted to be better compared to U<sub>3</sub>Si<sub>2</sub>. Our theoretical investigation may help with the application of U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub>-based fuel and the design of ternary uranium fuels.Moran BuYaolin GuoDiwei ShiZhen LiuJiexi SongYifan LiErxiao WuXinyu ChenYanqing QinYang YangShiyu DuMDPI AGarticleaccident tolerant fuelU<sub>3</sub>Si<sub>2</sub>C<sub>2</sub>density functional theoryhigh pressure behaviorCrystallographyQD901-999ENCrystals, Vol 11, Iss 1420, p 1420 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	accident tolerant fuel U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub> density functional theory high pressure behavior Crystallography QD901-999
spellingShingle	accident tolerant fuel U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub> density functional theory high pressure behavior Crystallography QD901-999 Moran Bu Yaolin Guo Diwei Shi Zhen Liu Jiexi Song Yifan Li Erxiao Wu Xinyu Chen Yanqing Qin Yang Yang Shiyu Du Pressure Tuned Structural, Electronic and Elastic Properties of U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub>: A First Principles Study
description	U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub> is expected to be a new nuclear fuel as a ternary compound of uranium, silicon and carbon. However, the relevant research on U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub> under accident conditions is rarely reported. Hence it is necessary to explore the service behavior of the potential U-Si-C ternary nuclear fuel in extreme environments. In this work, the structural characteristics, electronic behaviors and mechanical properties of U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub>, such as stable crystalline structures, density of states, charge distributions, electron localization function, electronic thermal conductivity and elastic modulus under extreme high pressure are calculated by density functional theory. The calculation results show that the lattice volume sharply increases when the external stress reached 9.8 GPa. Ionic and metallic nature coexist as to the bonding characteristics of U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub>, and the ionic takes the dominant position in bonding. The toughness of U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub> is predicted to be better compared to U<sub>3</sub>Si<sub>2</sub>. Our theoretical investigation may help with the application of U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub>-based fuel and the design of ternary uranium fuels.
format	article
author	Moran Bu Yaolin Guo Diwei Shi Zhen Liu Jiexi Song Yifan Li Erxiao Wu Xinyu Chen Yanqing Qin Yang Yang Shiyu Du
author_facet	Moran Bu Yaolin Guo Diwei Shi Zhen Liu Jiexi Song Yifan Li Erxiao Wu Xinyu Chen Yanqing Qin Yang Yang Shiyu Du
author_sort	Moran Bu
title	Pressure Tuned Structural, Electronic and Elastic Properties of U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub>: A First Principles Study
title_short	Pressure Tuned Structural, Electronic and Elastic Properties of U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub>: A First Principles Study
title_full	Pressure Tuned Structural, Electronic and Elastic Properties of U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub>: A First Principles Study
title_fullStr	Pressure Tuned Structural, Electronic and Elastic Properties of U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub>: A First Principles Study
title_full_unstemmed	Pressure Tuned Structural, Electronic and Elastic Properties of U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub>: A First Principles Study
title_sort	pressure tuned structural, electronic and elastic properties of u<sub>3</sub>si<sub>2</sub>c<sub>2</sub>: a first principles study
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/5a92e225ade74f47a5dc624477a1394e
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Pressure Tuned Structural, Electronic and Elastic Properties of U<sub>3</sub>Si<sub>2</sub>C<sub>2</sub>: A First Principles Study

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