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Ab initio calculations for properties of MAX phases Ti2InC, Zr2InC, and Hf2InC

✍ Scribed by Xiaodong He; Yuelei Bai; Yibin Li; Chuncheng Zhu; Mingwei Li

Publisher: Elsevier Science
Year: 2009
Tongue: English
Weight: 1013 KB
Volume: 149
Category: Article
ISSN: 0038-1098
DOI: 10.1016/j.ssc.2008.12.047

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✦ Synopsis

We have computed the lattice constants, bulk modulus, and total-and partial-density of states of MAX phases Ti 2 InC, Zr 2 InC and Hf 2 InC in the hexagonal P6 3 /mmc space group by ab initio calculation. The deviations from the experimental values for lattice constants are below 1.6%. The bulk moduli are computed to be 128 GPa, 113 GPa, and 136 GPa, respectively. The Zr 2 InC has the lowest bulk modulus among all MAX phases studied to date, which is related to the weaker covalent interaction between Zr-d and C-s, C-p states.

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