How Vertical Compression Triggers Lateral Interlayer Slide for Metallic Molybdenum Disulfide?

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	How Vertical Compression Triggers Lateral Interlayer Slide for Metallic Molybdenum Disulfide?
	Sun, Junhui; Zhang, Yanning; Feng, Yanqing; Lu, Zhibin; Xue, Qunji; Du, Shiyu; Wang, Liping
刊名	TRIBOLOGY LETTERS
	2018
卷号	66 期号:1
关键词	Phase-transition Dichalcogenides Superlubricity Friction Mos2
英文摘要	The isostructural phase transitions such as in compressed molybdenum disulfide -(MoS2) are ubiquitous in nature, but surprisingly, how and why the vertical compression driven lateral interlayer sliding are still open questions of interest. Here, we address the tribological determination of the pressure-driven interlayer sliding for the structural and electric tuning in compressed -MoS2 bilayer by using ab initio calculations. The density functional calculations demonstrate the pressure-driven evolution of interlayer potential energy landscape, providing the preferred sliding pathway for initiating mutual sliding of crystal faces between -MoS2 bilayers. Interestingly, even though the 2Ha stacking becomes more stable than the 2Hc stacking at a load of about 9.2 GPa, a spontaneous slippage would take place only around 30.1 GPa, when the sliding barrier of saddle stacking vanishes as a consequence of the load-driven modification of the potential energy surface. The structural transition from 2Hc-MoS2 to 2Ha-MoS2 is thus triggered, which allows for the semiconductor-metal transition of the bilayer under pressure. These results agree with recent experimental and dynamics observations of the transition occurring almost completely at 28-30 GPa in bulk crystals. By elucidating these criteria, we suggest that the study may be thus extended to understand the macroscopic properties of the bulk layered crystals such as the possible occurrence of phase transitions taking place at solid interfaces from the atomistic sliding mechanisms at the microscopic scale.
学科主题	Materials Science ; Metallurgy & Metallurgical Engineering
语种	英语
公开日期	2018-12-04
内容类型	期刊论文
源URL	[http://ir.nimte.ac.cn/handle/174433/16782]
专题	2018专题
推荐引用方式 GB/T 7714	Sun, Junhui,Zhang, Yanning,Feng, Yanqing,et al. How Vertical Compression Triggers Lateral Interlayer Slide for Metallic Molybdenum Disulfide?[J]. TRIBOLOGY LETTERS,2018,66(1).
APA	Sun, Junhui.,Zhang, Yanning.,Feng, Yanqing.,Lu, Zhibin.,Xue, Qunji.,...&Wang, Liping.(2018).How Vertical Compression Triggers Lateral Interlayer Slide for Metallic Molybdenum Disulfide?.TRIBOLOGY LETTERS,66(1).
MLA	Sun, Junhui,et al."How Vertical Compression Triggers Lateral Interlayer Slide for Metallic Molybdenum Disulfide?".TRIBOLOGY LETTERS 66.1(2018).