论文标题
（Ti：Mo）S $ _2 $二元合金的相行为是由电子晶体耦合引起的
Phase behaviour of (Ti:Mo)S$_2$ binary alloys arising from electron-lattice coupling
论文作者
论文摘要
虽然2D材料对它们的异国电子和机械性能引起了极大的兴趣，但它们的相行为仍然很大程度上不了解。这项工作着重于（MO：TI）S $ _2 $二元合金，这些合金吸引了摩擦学社区在固体润滑应用中的良好表现，并且其化学和晶体学仍在辩论中。使用电子结构计算和统计力学，我们预测了系统的相分离行为，并将其起源追踪到由于晶体场分裂而导致的$ d $ band歧管的能量。我们预测的溶解度限制是温度的函数，与实验数据一致，并证明了该方案在理解和设计TMD合金方面的实用性。
While 2D materials attract considerable interests for their exotic electronic and mechanical properties, their phase behaviour is still largely not understood. This work focuses on (Mo:Ti)S$_2$ binary alloys which have captured the interest of the tribology community for their good performance in solid lubrication applications and whose chemistry and crystallography is still debated. Using electronic structures calculations and statistical mechanics we predict a phase-separating behaviour for the system and trace its origin to the energetics of the $d$-band manifold due to crystal field splitting. Our predicted solubility limits as a function of temperature are in accordance with experimental data and demonstrate the utility of this protocol in understanding and designing TMD alloys.
