The Half Heusler alloy (HHA) MnCrP has been studied theoretically for structural, elasto-mechanical and phonon properties. The structure is optimized and the calculated structural parameters are close to the literature. This optimized data is used to estimate three independent second-order cubic elastic constants [Formula: see text], [Formula: see text] and [Formula: see text]. The mechanical stability criteria are explored by these constants and further used to estimate the elastic moduli; Young’s, bulk and shear modulus. The mechanical parameters like Poisson’s ratio, Pugh’s ratio, anisotropic factor, Cauchy pressure, shear constant, Lame’s constants, Kleinman parameter are also calculated and discussed. Discussions reveal the ductile nature, ionic behavior, anisotropic nature and mechanical stability of MnCrP. The metallic nature, compressibility, stiffness and interatomic forces of material are also described. Furthermore, the Debye temperature, where the collective vibrations shifts to an independent thermal vibrations, is also calculated. Longitudinal and transverse sound velocities are also obtained to investigate the phonon modes of oscillation. These phonon modes confirm the stability of the alloy as no negative phonon frequencies in the phonon-dispersion curves. These curves are used to estimate the reststrahlen band where light reflects 100% and the suitability of material is checked for Far Infrared (FIR), photographic, optoelectronic devices and sensors.

中文翻译：

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MnCrP 的结构、弹性力学和声子相关特性：DFT 研究

已经对 Half Heusler 合金 (HHA) MnCrP 的结构、弹性机械和声子特性进行了理论上的研究。结构进行了优化，计算的结构参数与文献接近。该优化数据用于估计三个独立的二阶三次弹性常数[公式：见正文]、[公式：见正文]和[公式：见正文]。通过这些常数探索机械稳定性标准，并进一步用于估计弹性模量；杨氏模量、体积模量和剪切模量。对泊松比、普格比、各向异性因子、柯西压力、剪切常数、拉梅常数、克莱曼参数等力学参数进行了计算和讨论。讨论揭示了 MnCrP 的延展性、离子行为、各向异性和机械稳定性。金属性质，还描述了材料的可压缩性、刚度和原子间力。此外，还计算了集体振动转变为独立热振动的德拜温度。还获得了纵向和横向声速来研究振荡的声子模式。这些声子模式证实了合金的稳定性，因为在声子色散曲线中没有负声子频率。这些曲线用于估计光反射 100% 的 reststrahlen 波段，并检查材料对远红外 (FIR)、摄影、光电设备和传感器的适用性。还获得了纵向和横向声速来研究振荡的声子模式。这些声子模式证实了合金的稳定性，因为在声子色散曲线中没有负声子频率。这些曲线用于估计光反射 100% 的 reststrahlen 波段，并检查材料对远红外 (FIR)、摄影、光电设备和传感器的适用性。还获得了纵向和横向声速来研究振荡的声子模式。这些声子模式证实了合金的稳定性，因为在声子色散曲线中没有负声子频率。这些曲线用于估计光反射 100% 的 reststrahlen 波段，并检查材料对远红外 (FIR)、摄影、光电设备和传感器的适用性。