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Author:

Li, Y. F. (Li, Y. F..) | Xiao, B. (Xiao, B..) | Sun, L. (Sun, L..) | Wang, X. Z. (Wang, X. Z..) | Gao, Y. M. (Gao, Y. M..) | Wang, Y. R. (Wang, Y. R..)

Indexed by:

SCIE EI Scopus

Abstract:

The phonon spectra, phonon optical activities, thermal expansion and thermodynamic properties of ordered quaternary carbides M2TiAlC2 (M = Cr, Mo, W) and their ternary counterparts Ti(3)AIC(2) and Cr(3)AIC(2) are studied by first-principles phonon calculations. Phonon eigenvectors of all Raman and infrared modes are analyzed. We find that vibrational frequencies of some Raman active modes (A(1g) and E-2g) can be correlated to the strength and reduced mass of covalent M (4f)-C or metallic M (4f)-Al bond in all studied structures. Phonon mode-Gruneisen parameter and macroscopic Gruneisen constants are evaluated from phonon spectra. The thermal expansion coefficients, specific heats and isothermal bulk moduli at finite temperatures are obtained under the quasiharmonic approximation (QHA). The average linear thermal expansion coefficient (LTEC) values are found to be alpha(L) = 11.30 x 10(-6)K(-1), 7.15 x 10(-6)K(-1), 8.67 x 10(-6)K(-1), 10.29 x 10(-6)K(-1) and 15.70 x 10(-6)K(-1) for Cr(2)TiAIC(2), Mo(2)TiAIC(2), W(2)Ti(2)AIC(2), Ti(3)AIC(2) and Cr(3)AIC(2) in a range from 300 K to 1400 K, respectively. The hypothetical Cr(3)AIC(2) phase shows strong anharmonic effects in the calculated thermal expansion profile above 600 K. Using Slack-model, the thermal conductivities are also evaluated, and the values are kappa = 36.1 W/m K (34.4 W/m K, 27.2 W/m K) for Cr(2)TiAIC(2) (Mo(2)TiAIC(2), W(2)Ti(2)AIC(2)) at room temperature. (C) 2017 Elsevier B.V. All rights reserved.

Keyword:

IR and Raman modes Phonon spectrum Quaternary MAX phase Thermal expansion

Author Community:

  • [ 1 ] [Li, Y. F.; Sun, L.; Gao, Y. M.; Wang, Y. R.] Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China
  • [ 2 ] [Xiao, B.] UCL, Dept Earth Sci, London WC1E 6BT, England
  • [ 3 ] [Wang, X. Z.] Xi An Jiao Tong Univ, Key Lab, Elect Mat & Cell Res Lab, Minist Educ, Xian 710049, Peoples R China
  • [ 4 ] [Wang, X. Z.] Xi An Jiao Tong Univ, Int Ctr Dielect Res, Xian 710049, Peoples R China
  • [ 5 ] [Li, Y. F.]Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China
  • [ 6 ] [Sun, L.]Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China
  • [ 7 ] [Gao, Y. M.]Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China
  • [ 8 ] [Wang, Y. R.]Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China
  • [ 9 ] [Xiao, B.]UCL, Dept Earth Sci, London WC1E 6BT, England
  • [ 10 ] [Wang, X. Z.]Xi An Jiao Tong Univ, Key Lab, Elect Mat & Cell Res Lab, Minist Educ, Xian 710049, Peoples R China
  • [ 11 ] [Wang, X. Z.]Xi An Jiao Tong Univ, Int Ctr Dielect Res, Xian 710049, Peoples R China

Reprint Author's Address:

  • UCL, Dept Earth Sci, London WC1E 6BT, England.

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Source :

COMPUTATIONAL MATERIALS SCIENCE

ISSN: 0927-0256

Year: 2017

Volume: 134

Page: 67-83

2 . 5 3

JCR@2017

3 . 3 0 0

JCR@2020

ESI Discipline: MATERIALS SCIENCE;

ESI HC Threshold:217

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count: 5

SCOPUS Cited Count: 6

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 3

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