First principles study-D88 lattice stability of low-rate metalloid Ti5Si3

First principles study-D88 lattice stability of low-rate metalloid Ti5Si3

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 show...

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Veröffentlicht in:Wuhan University journal of natural sciences 1998-12, Vol.3 (4), p.433-439
Hauptverfasser: Lihua, Hong, Yiying, Ye, Huawei, Gu
Format: Artikel
Sprache:eng
Schlagworte:
Angular momentum
Boron
Charge density
Electronic structure
First principles
High temperature
Metalloid atoms
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Zusammenfassung: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.
ISSN:1007-1202
1993-4998
DOI:10.1007/BF02830045