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

Xiaodong He; Yuelei Bai; Yibin Li; Chuncheng Zhu; Mingwei Li

doi:10.1016/j.ssc.2008.12.047

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

Xiaodong He^*
, Yuelei Bai
, Yibin Li
, Chuncheng Zhu
, Mingwei Li

^*Corresponding author for this work

School of Astronautics

Harbin Institute of Technology
Harbin Normal University
Harbin Institute of Technology

Research output: Contribution to journal › Article › peer-review

54 Scopus citations

Abstract

We have computed the lattice constants, bulk modulus, and total- and partial-density of states of MAX phases Ti₂InC, Zr₂InC and Hf₂InC in the hexagonal P6₃/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 Zr₂InC 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.

Original language	English
Pages (from-to)	564-566
Number of pages	3
Journal	Solid State Communications
Volume	149
Issue number	13-14
DOIs	https://doi.org/10.1016/j.ssc.2008.12.047
State	Published - Apr 2009

Keywords

A. MInC phases
B. First-principle
C. Bulk modulus

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10.1016/j.ssc.2008.12.047

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

abstract = "We have computed the lattice constants, bulk modulus, and total- and partial-density of states of MAX phases Ti2InC, Zr2InC and Hf2InC in the hexagonal P63/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 Zr2InC 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.",

keywords = "A. MInC phases, B. First-principle, C. Bulk modulus",

author = "Xiaodong He and Yuelei Bai and Yibin Li and Chuncheng Zhu and Mingwei Li",

year = "2009",

month = apr,

doi = "10.1016/j.ssc.2008.12.047",

language = "英语",

volume = "149",

pages = "564--566",

journal = "Solid State Communications",

issn = "0038-1098",

publisher = "Elsevier Ltd",

number = "13-14",

}

TY - JOUR

T1 - Ab initio calculations for properties of MAX phases Ti2InC, Zr2InC, and Hf2InC

AU - He, Xiaodong

AU - Bai, Yuelei

AU - Li, Yibin

AU - Zhu, Chuncheng

AU - Li, Mingwei

PY - 2009/4

Y1 - 2009/4

N2 - We have computed the lattice constants, bulk modulus, and total- and partial-density of states of MAX phases Ti2InC, Zr2InC and Hf2InC in the hexagonal P63/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 Zr2InC 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.

AB - We have computed the lattice constants, bulk modulus, and total- and partial-density of states of MAX phases Ti2InC, Zr2InC and Hf2InC in the hexagonal P63/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 Zr2InC 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.

KW - A. MInC phases

KW - B. First-principle

KW - C. Bulk modulus

UR - https://www.scopus.com/pages/publications/59649111469

U2 - 10.1016/j.ssc.2008.12.047

DO - 10.1016/j.ssc.2008.12.047

M3 - 文章

AN - SCOPUS:59649111469

SN - 0038-1098

VL - 149

SP - 564

EP - 566

JO - Solid State Communications

JF - Solid State Communications

IS - 13-14

ER -

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

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Keywords

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