Effects of pressure on structural, mechanical, dynamics and thermal properties of Rankinite: Insights from first-principles calculations

被引：3

作者：

Hou, Hai-Jun ^{[1
]}

Chen, Wen-Xuan ^{[1
]}

Xiao, Li-Xin ^{[1
]}

Wang, Hao-Yu ^{[1
]}

Zhu, Hua-Jun ^{[1
]}

Lu, Xiao-Wang ^{[1
]}

Zhang, Shun-Ru ^{[2
]}

Guo, Hong-Li ^{[3
]}

Zhang, Qin-Fang ^{[1
]}

机构：

[1] Yancheng Inst Technol, Sch Mat Engn, Yancheng 224051, Peoples R China

[2] Huaihua Univ, Dept Optoelect, Huaihua 418000, Peoples R China

[3] Yangtze Normal Univ, Coll Elect & Informat Engn, Chongqing 408000, Peoples R China

来源：

VACUUM | 2023年 / 213卷

基金：

中国国家自然科学基金;

关键词：

C3S2; Structural; Elastic; Dynamical; Thermal; CALCIUM SILICATES; CONDUCTIVITY; PERFORMANCE; ELASTICITY; STRENGTH; BEHAVIOR; BINDERS;

D O I：

10.1016/j.vacuum.2023.112136

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Rankinite (3CaO center dot 2SiO(2), [C3S2]) is valued for its special properties in different environments. Understanding the properties of C3S2 is important for cement design. The lattice parameters, elastic constants and moduli, anisotropy, dynamical and thermal properties of C3S2 under 0-10 GPa was studied by first-principles method. The elastic properties, including bulk, shear and Young's moduli (B, G and E), Poisson's ratio v and hardness H-V, thermal conductivity k was calculated from the elastic moduli. The anisotropy of materials can be described by elastic anisotropy index, three-dimensional (3D) surface structure and elastic modulus projection. The results show that C3S2 has anisotropic elasticity, and the degree of anisotropy increases with the increase of pressure. The dynamic properties of C3S2 under different pressures are also calculated and analyzed. At last, the thermodynamic properties of C3S2 at different pressures are predicted and evaluated in detail.

引用

页数：17

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