First principles study-D88 lattice stability of low-rate metalloid Ti5Si3 |
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| Authors: | Hong Lihua Ye Yiying Gu Huawei |
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| Institution: | (1) Department of Analysis and Measurement Science, Wuhan University, 430072 Wuhan, China;(2) Henan Basic and Applied Science Research Institute, Zhengzhou University, 450052 Zhengzhou, China |
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| Abstract: | First principles study is reported for the band structures, site and angular momentum decomposed density of states, and the
electronic charge density distributions in high-temperature structural materials D88-Ti5Si3 with the addition of low-rate metalloid: carbon, boron, nitrogen and oxygen. It shows that how the addition of metalloid
atoms can stabilize Nowotny phase of Ti5Si3 from the viewpoint of the electron structure.
Supported by the National Natural Science Fundation of China
Hong Lihua: born in 1974, Graduate student |
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| Keywords: | D88 Ti5Si3 DOS electronic seructure phase stability |
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