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.
First-principles study of structural, electronic, and mechanical properties of the nanolaminate compound Ti4GeC3 under pressure
Journal of Applied Physics ; 107 , 12 ; 123511/1-123511/7
2010
7 Seiten, 52 Quellen
Article (Journal)
English
Funkelrauschen , Raumfahrttechnik , chemische Bindung , duktil-spröder Übergang , Elastizitätskonstante , elektronische Zustandsdichte , Germaniumverbindung , Schichtwerkstoff , Gitterkonstante (Kristallgitter) , nanokristalliner Werkstoff , Reflexionsvermögen , Schubmodul , Titanverbindung , Young-Modul , mechanische Eigenschaft , optische Eigenschaft , Gitterkonstante , Zustandsdichte , Feststoff-Feststoff-Grenzschicht , Ab-Initio-Berechnung , Dichtefunktionstheorie , elektronische Eigenschaft , Struktureigenschaft
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