论文标题
212 Max Phase Wirides的崛起，Ti $ _2 $ PB $ _2 $，ZR $ _2 $ PBB $ _2 $，NB $ _2 $ _2 $ ab $ _2 $ [a = P，s]
The rise of 212 MAX phase borides, Ti$_2$PB$_2$, Zr$_2$PbB$_2$, and Nb$_2$AB$_2$ [A = P, S]: DFT insights into the physical properties for thermo-mechanical applications
论文作者
论文摘要
一类有趣的三元金属硼化物，称为212个最大相硼，是最大相位家族的最新进步。在本文中，结果是在未探索的Ti $ _2 $ _2 $ _2 $，Zr $ _2 $ _2 $ pbb $ _2 $和nb $ _2 $ _2 $ ab _2 $ [a = p，s]的结果中，结果是ti $ _2 $ _2 $ pb $ _2 $与211 $ _2 $ _2 $ _2 $ _2 $ _2 $ _2 $ _2 $ _2 $ _2通过计算形成能，声子分散曲线和弹性刚度常数来确认稳定性。 The obtained elastic constants, elastic moduli, and Vickers hardness values of Ti$_2$PB$_2$, Zr$_2$PbB$_2$, and Nb$_2$AB$_2$ [A = P, S] were found to be significantly larger than those of their counterparts 211 borides and carbides, in a trend similar to other 212 borides.研究化合物像大多数最大和mAb相一样脆弱。状态的电子带结构和密度揭示了标题为硼化物的金属性质。探索了几个热参数，证明了Ti2pb2，Zr2pbb2和NB2AB2 [A = P，S]的适用性，与其他212个硼化物相比，发现了类似的趋势。获得的结果预测，Ti2pb2，Zr2pbb2和Nb2ab2 [A = P，S]具有作为有效的热屏障涂层材料的重要潜力。 ti $ _2 $ pb $ _2 $，zr $ _2 $ _2 $ pbb $ _2 $和nb $ _2 $ _2 $ ab $ _2 $ [a = p，s]的响应是通过计算二元常量（真实和想象中的零件），屈光索引，吸收系数，功能，光效应的功能，反射效应，来研究事件光子。从研究的反射率光谱中揭示了防止太阳加热的能力。在这项工作中，我们探讨了与碳化物和硼化物对应物相比，最大相比的212个最大相位硼化体的热力学特性的物理基础。
An interesting class of ternary metallic borides, known as the 212 MAX phase borides, is the recent advancement of the MAX phase family. In this article, results from ab-initio calculations on unexplored Ti$_2$PB$_2$, Zr$_2$PbB$_2$, and Nb$_2$AB$_2$ [A = P, S] are reported wherein Ti$_2$PB$_2$ along with its 211 boride phase Ti$_2$PB are 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 Ti$_2$PB$_2$, Zr$_2$PbB$_2$, and Nb$_2$AB$_2$ [A = P, S] were found to be significantly larger than those of their counterparts 211 borides and carbides, in a trend similar to other 212 borides. The studied compounds are brittle like most of the 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 Ti2PB2, Zr2PbB2, and Nb2AB2 [A = P, S] compared to their counterparts, and a similar trend was found for the other 212 borides. The obtained results predict that Ti2PB2, Zr2PbB2, and Nb2AB2 [A = P, S] have significant potential for use as efficient thermal barrier coating materials. The response of Ti$_2$PB$_2$, Zr$_2$PbB$_2$, and Nb$_2$AB$_2$ [A = P, S] to the incident photon was studied by computing the dielectric constant (real and imaginary part), refractive index, absorption coefficient, photoconductivity, reflectivity, and energy loss function. The ability to protect from solar heating was revealed from the studied reflectivity spectra. In this work, we have explored the physical basis of the improved thermo-mechanical properties of 212 MAX phase borides compared to their carbide and boride counterparts.
