Structural, elastic and thermodynamic properties of Ti2SC

Bulletin of materials science

Wenfang Liu²  Hongzhi Fu³  Tao Gao¹ 

[1] Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P.R. China$$Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P.R. ChinaInstitute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P.R. China$$;College of Chemistry and Chemical Engineering, Luoyang Normal College, Luoyang 471022, P.R. China$$College of Chemistry and Chemical Engineering, Luoyang Normal College, Luoyang 471022, P.R. ChinaCollege of Chemistry and Chemical Engineering, Luoyang Normal College, Luoyang 471022, P.R. China$$;College of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022, P.R. China$$National Laboratory of Superhard Materials, Jilin University, Changchun 130012, P.R. China$$College of Chemistry and Chemical Engineering, Luoyang Normal College, Luoyang 471022, P.R. China$$College of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022, P.R. ChinaCollege of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022, P.R. China$$National Laboratory of Superhard Materials, Jilin University, Changchun 130012, P.R. China$$College of Chemistry and Chemical Engineering, Luoyang Normal College, Luoyang 471022, P.R. China$$National Laboratory of Superhard Materials, Jilin University, Changchun 130012, P.R. ChinaCollege of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022, P.R. China$$National Laboratory of Superhard Materials, Jilin University, Changchun 130012, P.R. China$$College of Chemistry and Chemical Engineering, Luoyang Normal College, Luoyang 471022, P.R. China$$College of Chemistry and Chemical Engineering, Luoyang Normal College, Luoyang 471022, P.R. ChinaCollege of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022, P.R. China$$National Laboratory of Superhard Materials, Jilin University, Changchun 130012, P.R. China$$College of Chemistry and Chemical Engineering, Luoyang Normal College, Luoyang 471022, P.R. China$$

关键词: Ti2SC;    elastic properties;    thermodynamic properties;    Ab initio calculations.;   

DOI  :  

学科分类：材料工程

来源: Indian Academy of Sciences

【 摘 要 】

The structural parameters, elastic constants and thermodynamic properties of Ti₂SC were investigated under pressure and temperature by using first-principles plane-wave pseudopotential density functional theory within the generalized gradient approximation. The obtained results are in agreement with the available experimental data. The bulk moduli along the ð‘�?- and ð‘�?-axes, $B_{a}$ and $B_{c}$, almost linearly increase with pressure, and the former is always smaller than the latter. The ratio of $B_{c}/B_{a}$ has a trend of gradual increase as the pressure increases. It is found that the elastic constants, anisotropy and Debye temperature of Ti₂SC increase with pressure, while axial compressibility along the ð‘�?- and ð‘�?-axes decreases with pressure. The thermal properties including the equation of state, the Grüneisen parameter ð›�?, the anisotropies $Delta_{p}, Delta_{S1}$ and $Delta_{S2}$, and the heat capacity are estimated at various pressures and temperatures.

【 授权许可】

Unknown