We have investigated the physical properties of the i-MAB: Mo₄Y₂Al₃B₆ phase via the density functional theory (DFT) approach. The optical properties, thermal properties, and Vickers hardness of the compound Mo₄Y₂Al₃B₆ have been studied theoretically for the first time. The correctness of the fine-tuned structural parameters is confirmed by their close match with experimental results. The compound’s metallic nature is established by an analysis of its electronic band structure, which is demonstrated by the overlap of the valence and conduction bands at the Fermi level. The mechanical and dynamic stability of the compound is supported by the single crystal elastic constants and computed phonon dispersion curve. The brittleness and machinability index has been studied to predict its usefulness in any form/shape. The compound’s ability to be exfoliated into 2D nanosheets has been proven by the f-index value. The obtained Vickers hardness value indicate the materials’ softness and ease of machining, aligning with the experimental findings. The thermodynamic properties are evaluated through phonon dispersion curves, including Debye temperature, free energy, enthalpy, entropy, and specific heat capacity. The potential of Mo₄Y₂Al₃B₆ as a thermal barrier coating (TBC) material is demonstrated by its low minimum thermal conductivity (K _min), low volume expansion coefficient and high melting temperature (T _m ). Key optical parameters, including dielectric functions, refractive index, photoconductivity, reflectivity, absorption coefficient, and loss function, have been computed and analyzed. The reflectivity spectrum suggests that the titled compound acts as a promising coating material for mitigating solar heating.

中文翻译：

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对 i-MAB 相 Mo4Y2Al3B6 的 DFT 见解：一种潜在的热障涂层和太阳能减热材料

我们研究了该材料的物理特性我-MAB：通过密度泛函理论（DFT）方法得出的Mo ₄ Y ₂ Al ₃ B ₆相。首次从理论上研究了化合物Mo ₄ Y ₂ Al ₃ B ₆的光学性能、热性能和维氏硬度。微调结构参数与实验结果的紧密匹配证实了其正确性。该化合物的金属性质是通过分析其电子能带结构来确定的，电子能带结构通过费米能级价带和导带的重叠来证明。单晶弹性常数和计算的声子色散曲线支持该化合物的机械和动态稳定性。研究了脆性和切削加工性指数，以预测其在任何形式/形状下的有用性。该化合物能够剥离成二维纳米片的能力已被F- 指数值。获得的维氏硬度值表明材料的柔软度和易加工性，与实验结果一致。热力学性质通过声子色散曲线进行评估，包括德拜温度、自由能、焓、熵和比热容。 Mo ₄ Y ₂ Al ₃ B ₆作为热障涂层（TBC）材料的潜力通过其较低的最小热导率得以证明（K _min），低体积膨胀系数和高熔化温度（时间 _米 ）。计算和分析了介电函数、折射率、光电导性、反射率、吸收系数和损耗函数等关键光学参数。反射率光谱表明标题化合物可以作为一种有前途的减轻太阳加热的涂层材料。