Ali Md Ashraf, Hossain Md Mukter, Uddin Md Mohi, Islam A K M Azharul, Naqib Saleh Hasan
Department of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram4349, Bangladesh.
Advanced Computational Materials Research Laboratory (ACMRL), Department of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram4349, Bangladesh.
ACS Omega. 2022 Dec 16;8(1):954-968. doi: 10.1021/acsomega.2c06331. eCollection 2023 Jan 10.
In this article, calculations of unexplored TiPB, ZrPbB, and NbAB [A = P, S] were performed wherein TiPB along with its 211 boride phase TiPB was predicted for the first time. The stability was confirmed by calculating the formation energy, phonon dispersion curve, and elastic stiffness constants. The obtained elastic constants, elastic moduli, and Vickers hardness values of TiPB, ZrPbB, and NbAB [A = P, S] were found to be significantly larger than those of their counterparts 211 borides and carbides. The studied compounds are brittle, like most MAX and MAB phases. The electronic band structure and density of states revealed the metallic nature of the titled borides. Several thermal parameters were explored, certifying the suitability of TiPB, ZrPbB, and NbAB [A = P, S] to be used as efficient thermal barrier coating materials. The response of TiPB, ZrPbB, and NbAB [A = P, S] to the incident photon was studied by computing the dielectric constant (real and imaginary parts), refractive index, absorption coefficient, photoconductivity, reflectivity, and energy loss function. In this work, we have explored the physical basis of the improved thermomechanical properties of 212 MAX phase borides compared to their existing carbide and boride counterparts.
在本文中，对未探索的TiPB、ZrPbB和NbAB [A = P, S]进行了计算，其中首次预测了TiPB及其211硼化物相TiPB。通过计算形成能、声子色散曲线和弹性刚度常数来确认其稳定性。发现TiPB、ZrPbB和NbAB [A = P, S]的弹性常数、弹性模量和维氏硬度值明显大于其对应的211硼化物和碳化物。与大多数MAX和MAB相一样，所研究的化合物是脆性的。电子能带结构和态密度揭示了标题硼化物的金属性质。探索了几个热学参数，证明TiPB、ZrPbB和NbAB [A = P, S]适合用作高效热障涂层材料。通过计算介电常数（实部和虚部）、折射率、吸收系数、光电导率、反射率和能量损失函数，研究了TiPB、ZrPbB和NbAB [A = P, S]对入射光子的响应。在这项工作中，我们探索了212 MAX相硼化物与其现有的碳化物和硼化物对应物相比热机械性能改善的物理基础。
