This paper investigates the pressure dependences of the structural, electronic, mechanical, and optical properties of the nanolaminate Ti4GeC3 compound using the first-principles method based on the density functional theory. The lattice parameters and atom positions of Ti4GeC3 in bulk form were predicted and show that Ti4GeC3 is more compressible in the c direction than along the a direction. The elastic constants, shear modulus and Young's moduli of Ti4GeC3 were then calculated at various pressures. The results indicate that Ti4GeC3 is mechanically stable in the pressure range of 0-70 GPa and that its brittle-ductile transition occurs at 60 GPa. By examining the densities of states, we also found that Ti4GeC3 remains structurally stable for pressures up to 70 GPa. Moreover, the Ti-Ge bonding is softer than all the Ti-C bonding and indicates that the Ti-C bond is more resistant to deformation than the Ti-Ge bond. Finally, the reflectivity spectrum of Ti4GeC3 under various pressures was investigated. Based on the results, we found that Ti4GeC3 can be used as a coating on spacecrafts to avoid solar heating, but it is not suitable for use under high pressure conditions.


    Access

    Access via TIB

    Check availability in my library

    Order at Subito €


    Export, share and cite



    Title :

    First-principles study of structural, electronic, and mechanical properties of the nanolaminate compound Ti4GeC3 under pressure


    Contributors:

    Published in:

    Journal of Applied Physics ; 107 , 12 ; 123511/1-123511/7


    Publication date :

    2010


    Size :

    7 Seiten, 52 Quellen




    Type of media :

    Article (Journal)


    Type of material :

    Print


    Language :

    English




    Rollable Thin-Shell Nanolaminate Mirrors

    Hickey, Gregory / Lih, Shyh-Shiuh / Barbee, Troy, Jr. | NTRS | 2003


    Characterization of zinc oxide nanolaminate films

    Oleson, B. J. / Bilke, L. M. / Krueger, J. S. et al. | TIBKAT | 2011

    Free access


    First Principles of Structural Approval

    Gratton, Guy | Springer Verlag | 2018


    Electroluminescent Yb2O3:Er and Yb2Si2O7:Er nanolaminate films fabricated by atomic layer deposition on silicon

    Ouyang, Zhongtao / Yang, Yang / Sun, Jiaming | British Library Online Contents | 2018