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arXiv 1508.01423cond-mat.mtrl-scicond-mat.stat-mech
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MoS $_{2}$ - MoTe $_{2}$系统熵稳定无公度相的预测

Prediction of entropy stabilized incommensurate phases in the system MoS$_{2}$-MoTe$_{2}$

Benjamin P. Burton, Arunima K. Singh

摘要:

对(1-X)$\cdot$ MoS $_{2}$ -(X)$\cdot$ MoTe $_{2}$体系进行了包括范德华相互作用的第一原理相图计算。令人惊讶的是,预测的相图有至少两个有序的固溶体相,在$X \approx 0.46$,即使所有计算的形成能是积极的,在基态分析,检查所有配置与16个或更少的阴离子网站。预测较低温度的{ \bf $I$ }相在$T \approx 500K$转化为较高温度的{ \bf $I^{\prime}$ }相,并且在$T \approx 730K$转化为{ \bf $I^{\prime}$ }紊乱。这两个转变被预测为一阶的,并且在有序区域的两侧有宽的可伸缩性间隙。预测{ \bf $I$ }-和{ \bf $I^{\prime}$ }-相都是不相称的:三维中的{ \bf $I$ }-相;和二维中的{ \bf $I^{\prime}$ }-相。

英文摘要:

A first principles phase diagram calculation, that included van der Waals interactions, was performed for the system (1-X)$\cdot$MoS$_{2}$-(X)$\cdot$MoTe$_{2}$. Surprisingly, the predicted phase diagram has at least two ordered solid-solution phases, at $X \approx 0.46$, even though all calculated formation energies are positive, in a ground-state analysis that examined all configurations with 16 or fewer anion sites. The lower-temperature {\bf $I$}-phase is predicted to transform to a higher-temperature {\bf $I^{\prime}$}-phase at $T \approx 500K$, and {\bf $I^{\prime}$} disorders at $T \approx 730K$. Both these transitions are predicted to be first-order, and there are broad miscibility gaps on both sides of the ordered regions. Both the {\bf $I$}- and {\bf $I^{\prime}$}-phases are predicted to be incommensurate: {\bf $I$}-phase in three dimensions; and {\bf $I^{\prime}$}-phase in two dimensions.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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