Structural inheritance and difference between Ti2AlC, Ti3AlC2  and Ti5Al2C3 under pressure from first principles

Gao, Qing -He; Du, An; Yang, Ze -Jin

doi:10.1142/S0217984917500166

Title: Structural inheritance and difference between Ti₂AlC, Ti₃AlC₂ and Ti₅Al₂C₃ under pressure from first principles

Journal Article · Wed Feb 08 00:00:00 EST 2017 · Modern Physics Letters B

DOI:https://doi.org/10.1142/S0217984917500166· OSTI ID:1374746

Gao, Qing -He ^[1]; Du, An ^[2]; Yang, Ze -Jin ^[3]

Northeastern Univ., Shenyang (China); Liaoning Univ. of Traditional Chinese Medicine, Shenyang (China)
Northeastern Univ., Shenyang (China)
Zhejiang Univ. of Technology, Hangzhou (China); Ames Lab. and Iowa State Univ., Ames, IA (United States)

The structural inheritance and difference between Ti₂AlC, Ti₃AlC₂ and Ti₅Al₂C₃ under pressure from first principles are studied. The results indicate that the lattice parameter a are almost the same within Ti₂AlC, Ti₃AlC₂ and Ti₅Al₂C₃, and the value of c in Ti₅Al₂C₃ is the sum of Ti₂AlC and Ti₃AlC₂ which is revealed by the covalently bonded chain in the electron density difference: Al–Ti–C–Ti–Al for Ti₂AlC, Al–Ti₂–C–Ti₁–C–Ti₂–Al for Ti₃AlC₂ and Al–Ti₃–C₂–Ti₃–Al–Ti₂–C₁–Ti₁–C₁–Ti₂–Al for Ti₅Al₂C₃. The calculated axial compressibilities, volumetric shrinkage, elastic constant c₁₁, c₃₃/c₁₁ ratio, bulk modulus, shear modulus, and Young’s modulus of Ti₅Al₂C₃ are within the range of the end members (Ti₂AlC and Ti₃AlC₂) in a wide pressure range of 0–100 GPa. Only Ti₂AlC is isotropic crystal at about 50 GPa within the Ti–Al–C compounds. All of the Ti 3d density of states curves of the three compounds move from lower energy to higher energy level with pressure increasing. The similarities of respective bond length, bond overlap population (Ti–C, Ti–Al and Ti–Ti), atom Mulliken charges under pressure as well as the electron density difference for the three compounds are discovered. Among the Ti–Al–C ternary compounds, Ti–Ti bond behaves least compressibility, whereas the Ti–Al bond is softer than that of Ti–C bonds, which can also been confirmed by the density of states and electron density difference. Bond overlap populations of Ti–Ti, Ti–C and Ti–Al indicate that the ionicity interaction becomes more and more stronger in the three structures as the pressure increasing. Lastly, Mulliken charges of Ti₁, Ti₂, Ti₃, C and Al are 0.65, 0.42, 0.39, –0.73, –0.04 at 0 GPa, respectively, which are consistent with the Pauling scale.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1374746

Report Number(s):: IS-J-9366

Journal Information:: Modern Physics Letters B, Vol. 31, Issue 03; ISSN 0217-9849

Publisher:: World Scientific PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 7 works

Citation information provided by
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Title: Structural inheritance and difference between Ti₂AlC, Ti₃AlC₂ and Ti₅Al₂C₃ under pressure from first principles