312 MAX相：弹性性质与锂化
312 MAX Phases: Elastic Properties and Lithiation.
作者信息
Filippatos P P, Hadi M A, Christopoulos S-R G, Kordatos A, Kelaidis N, Fitzpatrick M E, Vasilopoulou M, Chroneos A
机构信息
Faculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV1 5FB, UK.
Institute of Nanoscience and Nanotechnology (INN), National Center for Scientific Research "Demokritos", AgiaParaskevi, 15341 Athens, Greece.
出版信息
Materials (Basel). 2019 Dec 8;12(24):4098. doi: 10.3390/ma12244098.
Interest in the MAX phases (M = early transition metal; A = group 13-16 elements, and X = C or N) is driven by their ceramic and metallic properties, which make them attractive candidates for numerous applications. In the present study, we use the density functional theory to calculate the elastic properties and the incorporation of lithium atoms in the 312 MAX phases. It is shown that the energy to incorporate one Li atom in MoSiC, HfAlC, ZrAlC and ZrSiC is particularly low, and thus, theoretically, these materials should be considered for battery applications.
对MAX相（M = 早期过渡金属；A = 13 - 16族元素，且X = C或N）的研究兴趣源于它们兼具陶瓷和金属的特性，这使其成为众多应用的理想候选材料。在本研究中，我们运用密度泛函理论来计算312种MAX相的弹性性能以及锂原子的掺入情况。结果表明，在MoSiC、HfAlC、ZrAlC和ZrSiC中掺入一个锂原子所需的能量特别低，因此，从理论上讲，这些材料应被考虑用于电池应用。
Zotero 插件