First principles study on the electronic structures and stability of Cr7C3 type multi-component carbides

B. Xiao; J. Feng; C. T. Zhou; J. D. Xing; X. J. Xie; Y. H. Chen

doi:10.1016/j.cplett.2008.05.072

First principles study on the electronic structures and stability of Cr₇C₃ type multi-component carbides

B. Xiao
, J. Feng
, C. T. Zhou
, J. D. Xing
, X. J. Xie
, Y. H. Chen

电气工程学院

Key Lab of the Ministry of Education for Process Control and Efficiency Egineering
Xi'an Jiaotong University

科研成果: 期刊稿件 › 文章 › 同行评审

34 引用（Scopus）

摘要

First principles calculations were conducted to investigate the stabilities of six multi-component carbides of Cr₇C₃ by calculating the cohesive energy and formation enthalpy of them. The theoretical predictions were compared with the experimental results and they were in agreement with each other. The electronic structures of the six carbides were also calculated in order to provide more information about the relationship between the stability and crystal compositions at atomic scale.

源语言	英语
页（从-至）	129-132
页数	4
期刊	Chemical Physics Letters
卷	459
期	1-6
DOI	https://doi.org/10.1016/j.cplett.2008.05.072
出版状态	已出版 - 27 6月 2008

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10.1016/j.cplett.2008.05.072

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abstract = "First principles calculations were conducted to investigate the stabilities of six multi-component carbides of Cr7C3 by calculating the cohesive energy and formation enthalpy of them. The theoretical predictions were compared with the experimental results and they were in agreement with each other. The electronic structures of the six carbides were also calculated in order to provide more information about the relationship between the stability and crystal compositions at atomic scale.",

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AU - Xiao, B.

AU - Feng, J.

AU - Zhou, C. T.

AU - Xing, J. D.

AU - Xie, X. J.

AU - Chen, Y. H.

PY - 2008/6/27

Y1 - 2008/6/27

N2 - First principles calculations were conducted to investigate the stabilities of six multi-component carbides of Cr7C3 by calculating the cohesive energy and formation enthalpy of them. The theoretical predictions were compared with the experimental results and they were in agreement with each other. The electronic structures of the six carbides were also calculated in order to provide more information about the relationship between the stability and crystal compositions at atomic scale.

AB - First principles calculations were conducted to investigate the stabilities of six multi-component carbides of Cr7C3 by calculating the cohesive energy and formation enthalpy of them. The theoretical predictions were compared with the experimental results and they were in agreement with each other. The electronic structures of the six carbides were also calculated in order to provide more information about the relationship between the stability and crystal compositions at atomic scale.

UR - https://www.scopus.com/pages/publications/45449099240

U2 - 10.1016/j.cplett.2008.05.072

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M3 - 文章

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VL - 459

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-6

ER -

First principles study on the electronic structures and stability of Cr7C3 type multi-component carbides

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First principles study on the electronic structures and stability of Cr₇C₃ type multi-component carbides