Thermodynamic property of ternary compound MgCaSi: A study from ab initio Debye-Grüneisen model

Emerging quasi-one-dimensional material NbS4 with high carrier mobility and good visible-light adsorption performance for nanoscale applications

“…C 11 is in the direction of the 1D chain, while C 22 and C 33 are perpendicular to the 1D chain, and C 11 is much larger than C 22 and C 33 , revealing the strong covalent interaction along the chain and the vdW interaction in the interchain spacing susceptible to stress. The Debye temperature of NbS 4 is 204.6 K, indicating comparable thermal conductivity, chemical bonds and hardness 62 with common semiconductors InP (220 K), GaAs (220 K) and ZnSe (190 K). 63,64…”

“…C 11 is in the direction of the 1D chain, while C 22 and C 33 are perpendicular to the 1D chain, and C 11 is much larger than C 22 and C 33 , revealing the strong covalent interaction along the chain and the vdW interaction in the interchain spacing susceptible to stress. The Debye temperature of NbS 4 is 204.6 K, indicating comparable thermal conductivity, chemical bonds and hardness 62 with common semiconductors InP (220 K), GaAs (220 K) and ZnSe (190 K). 63,64 Employing the Voigt-Reuss-Hill approximations, the mechanical properties, such as the bulk modulus (B) and the shear modulus (G) can be calculated from the elastic matrix C ij , 65,66 while the Young's modulus (E) and Poisson's ratio (n) are calculated by the following formula: 61 fold supercell (a).…”

Phase stability and thermo-physical properties of Laves-Co₂(Hf Ta) alloys

“…根据应力-应变方法 [29] , 计算了合金 Co 2 (HfTa)的弹性常数及弹性模量. 采用了有限 位移方法 [30] 计算声子色散关系, 并获得了有限温 I n P r e s s 度下的晶格振动对自由能的贡献. 采用准简谐近 似下的Debye-Grüneisen模型 [31,32] 计算了Co 2 Hf 和Co 2 Ta合金在一定压强和温度下的热物理性质.…”