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.
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Supported by the National Natural Science Fundation of China
Hong Lihua: born in 1974, Graduate student
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Lihua, H., Yiying, Y. & Huawei, G. First principles study-D88 lattice stability of low-rate metalloid Ti5Si3 . Wuhan Univ. J. Nat. Sci. 3, 433–439 (1998). https://doi.org/10.1007/BF02830045
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DOI: https://doi.org/10.1007/BF02830045