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Ab initio pseudopotential calculations on the effect of Mn doped on lattice parameters of L10 TiAl

✍ Scribed by L.G Zhou; L Dong; L.L He; C.B Zhang

Book ID
117682025
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
776 KB
Volume
8
Category
Article
ISSN
0966-9795

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The effect of polarization functions for ab initio molecular orbital calculations at the 3-21G\* level has been studied for disiloxane. Calculated molecular geometry, dipole moment, and the linearization barrier variation were analyzed for different uncontracted polarization functions. It was conclu