This study carries out density functional theory (DFT)-based simulation in order to observe the effect of pressure (up to 120 GPa) on the various physical properties of boron (B) containing new MAX compounds Hf₂InB₂ and Hf₂SnB₂. Structural parameters in ambient conditions show excellent concordance with prior experimental and theoretical data. A decreasing trend of lattice parameters with pressure is observed. The stability of the phases under pressure is determined by calculating the elastic constant using the Born stability criteria, and is found stable within the studied pressure range. Pressure's effect on the various elastic moduli is considered, and a linear response with pressure is observed. The brittle/ductile behavior under pressure is investigated, and a brittle to ductile phase transition is found. An opposite trend of elastic moduli with pressure is observed for Vickers hardness. The nonlinear variation of Vickers hardness with pressure has been interpreted in terms of Pugh ratio and density of states (DOS). A decreasing trend of the anisotropic indices is observed for Hf₂InB₂, while an increasing trend is observed for Hf₂SnB₂. The electronic and optical properties are also significantly influenced by the pressure. The results obtained at zero GPa have been compared with previous results and show significant agreement.

中文翻译：

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新型 MAX 相的高压研究：Hf2AB2 (A = In, Sn)

本研究进行了基于密度泛函理论 (DFT) 的模拟，以观察压力（高达 120 GPa）对含有新型 MAX 化合物 Hf ₂ InB ₂和 Hf ₂ SnB _{2的硼 (B) 的各种物理性质的影响}. 环境条件下的结构参数与先前的实验和理论数据显示出极好的一致性。观察到晶格参数随压力下降的趋势。压力下相的稳定性是通过使用 Born 稳定性标准计算弹性常数来确定的，并且发现在研究的压力范围内是稳定的。考虑了压力对各种弹性模量的影响，并观察到压力的线性响应。研究了压力下的脆性/韧性行为，发现了脆性到韧性的相变。对于维氏硬度，观察到弹性模量与压力的相反趋势。维氏硬度随压力的非线性变化已根据皮尤比和态密度 (DOS) 进行解释。₂ InB ₂，同时观察到 Hf ₂ SnB ₂的增加趋势。电子和光学特性也受到压力的显着影响。将在零 GPa 下获得的结果与以前的结果进行了比较，并显示出显着的一致性。