高温高压下LaFeO3、LaMnO3和LaCrO3磁性材料的结构稳定性及热物性的第一性原理研究

Investigation on the structural stability and thermophysical properties of LaFeO3, LaMnO3 and LaCrO3 magnetic materials under high temperature and high pressure using first-principles calculations

  • 摘要: 针对正交结构的钙钛矿LaFeO3、LaMnO3和LaCrO3磁性材料的结构稳定性和热力学性能研究数据非常少的问题,首先,采用密度泛函理论预测了3种材料的弹性性质,包括弹性常数、体积模量、剪切模量、杨氏模量、维氏硬度、泊松比和剪切各向异性;然后,通过准谐波德拜模型研究了高温高压条件下的热力学性质。研究发现,3种材料属于离子化合物并具有延展性和良好的抗热震性。不同材料之间的热力学性质差异显著,这主要是受阴离子和阳离子之间的相互作用的影响。此外,还分析了影响热力学性质的微观物理因素。

     

    Abstract: For the lack of data on the elastic and thermal properties of the orthorhombic LaFeO3, LaMnO3 and LaCrO3 perovskite materials, several elastic parameters including elastic constants, bulk/shear/Young’s moduli, Vickers hardness, Poisson ratio, and shear anisotropy were predicted using the density functional theory calculations. Subsequently, the thermodynamic properties under high temperatures and high pressures conditions were investigated through the quasi-harmonic Debye model. It was found that all three materials are more ionic than covalent, showing ductile behaviors and good thermal shock resistance. Significant differences in the fundamental thermodynamic properties were found. It was mainly influenced by the interactions between different cations and anions. Furthermore, the underlying mechanism affecting the thermodynamic properties were discussed.

     

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