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

Abstract

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, whichmore »« less

Authors:

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)

Publication Date:: Wed Feb 08 00:00:00 EST 2017

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

Sponsoring Org.:: USDOE

OSTI Identifier:: 1374746

Report Number(s):: IS-J-9366
Journal ID: ISSN 0217-9849

Grant/Contract Number:: AC02-07CH11358

Resource Type:: Accepted Manuscript

Journal Name:: Modern Physics Letters B

Additional Journal Information:: Journal Volume: 31; Journal Issue: 03; Journal ID: ISSN 0217-9849

Publisher:: World Scientific Publishing

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; first principles; high pressure; nanolaminate

Citation Formats


                    Gao, Qing -He, Du, An, and Yang, Ze -Jin. Structural inheritance and difference between Ti2AlC, Ti3AlC2  and Ti5Al2C3 under pressure from first principles.  United States: N. p., 2017. 
Web.  doi:10.1142/S0217984917500166.

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                    Gao, Qing -He, Du, An, & Yang, Ze -Jin. Structural inheritance and difference between Ti2AlC, Ti3AlC2  and Ti5Al2C3 under pressure from first principles.  United States.  https://doi.org/10.1142/S0217984917500166

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                    Gao, Qing -He, Du, An, and Yang, Ze -Jin. Wed .  
"Structural inheritance and difference between Ti2AlC, Ti3AlC2  and Ti5Al2C3 under pressure from first principles".  United States.  https://doi.org/10.1142/S0217984917500166.  https://www.osti.gov/servlets/purl/1374746.

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@article{osti_1374746,

  title        = {Structural inheritance and difference between Ti2AlC, Ti3AlC2  and Ti5Al2C3 under pressure from first principles},

  author       = {Gao, Qing -He and Du, An and Yang, Ze -Jin},

  abstractNote = {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.},

  doi          = {10.1142/S0217984917500166},

  journal      = {Modern Physics Letters B},

  number       = 03,

  volume       = 31,

  place        = {United States},

  year         = {Wed Feb 08 00:00:00 EST 2017},

  month        = {Wed Feb 08 00:00:00 EST 2017}

}

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

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

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