High‐throughput first‐principle calculations of the structural, mechanical, and electronic properties of cubic XTiO3 (X = Ca, Sr, Ba, Pb) ceramics under high pressure,International Journal of Quantum Chemistry

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High‐throughput first‐principle calculations of the structural, mechanical, and electronic properties of cubic XTiO3 (X = Ca, Sr, Ba, Pb) ceramics under high pressure
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-01-23 , DOI: 10.1002/qua.26168
Hui Xiao _{1,

2} , Touwen Fan ₂ , Zhipeng Wang _{1,

2} , Te Hu ₂ , Xian Tang ₃ , Li Ma ₄ , Pingying Tang ₄

Affiliation

High‐throughput first‐principle calculations are implemented to study the structural, mechanical, and electronic properties of cubic XTiO₃ (X = Ca, Sr, Ba, Pb) ceramics under high pressure. The effects of applied pressure on physical parameters, such as elastic constants, bulk modulus, Young's modulus, shear modulus, ductile‐brittle transition, elastic anisotropy, Poisson's ratio, and band gap, are investigated. Results indicate that high pressure improves the resistance to bulk, elastic, and shear deformation for XTiO₃ ceramics. Pugh's ratios B/G reveal that CaTiO₃ and PbTiO₃ ceramics are ductile, but SrTiO₃ and BaTiO₃ ceramics are brittle under the ground state. The brittle‐to‐ductile transition pressures are 24.26 GPa for SrTiO₃ and 43.23 GPa for BaTiO₃. Under high pressure, the strong anisotropy promotes the cross‐slip process of screw dislocations, and then enhances the plasticity of XTiO₃ ceramics. Meanwhile, XTiO₃ (X = Ca, Sr, Ba) is intrinsically an indirect‐gap ceramic, but PbTiO₃ is a direct‐gap ceramic. High pressure increases the band gap of XTiO₃ (X = Ca, Sr, Ba) ceramic, but decreases that of PbTiO₃ ceramic. This work is helpful for designing and applying XTiO₃ ceramics under high pressure.

中文翻译：

高压下立方XTiO3（X = Ca，Sr，Ba，Pb）陶瓷的结构，机械和电子性能的高通量第一性原理计算

进行高通量第一性原理计算是为了研究高压下立方XTiO ₃（X = Ca，Sr，Ba，Pb）陶瓷的结构，机械和电子性能。研究了施加压力对物理参数的影响，例如弹性常数，体积模量，杨氏模量，剪切模量，韧性-脆性转变，弹性各向异性，泊松比和带隙。结果表明，高压提高了XTiO ₃陶瓷的抗体积，弹性和剪切变形的能力。Pugh比B / G表明CaTiO ₃和PbTiO ₃陶瓷具有延性，而SrTiO ₃和BaTiO ₃ 陶瓷在基态下易碎。SrTiO ₃的脆性至延性转变压力为24.26 GPa，BaTiO ₃的脆性至延性转变压力为43.23 GPa 。在高压下，强烈的各向异性促进了螺旋位错的交叉滑动过程，从而增强了XTiO ₃陶瓷的可塑性。同时，XTiO ₃（X = Ca，Sr，Ba）本质上是一种间接间隙陶瓷，而PbTiO ₃是一种直接间隙陶瓷。高压会增加XTiO ₃（X = Ca，Sr，Ba）陶瓷的带隙，但会减小PbTiO ₃陶瓷的带隙。这项工作有助于设计和应用高压下的XTiO ₃陶瓷。

更新日期：2020-04-06

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