High-throughput first-principles prediction of superlubricity at the interfaces of NbS2 based heterostructures

IF 3.5 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Journal of Materials Science Pub Date : 2025-04-07 DOI:10.1007/s10853-025-10780-2

Lu Chen, Jianbang Chen, Xinyue Bi, Tengfei Cao, Junqin Shi, Xiaoli Fan

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引用次数: 0

Abstract

Heterostructures composed of transition metal dichalcogenides (TMD) monolayers hold great promise in structural superlubricity. Recently, NbS₂ has been synthesized and its potential as the solid lubricant has been demonstrated. In this study, high-throughput first-principles calculations were conducted to investigate the friction behavior of four NbS₂ based heterostructures: NbS₂/TiS₂, NbS₂/MoS₂, NbS₂/NbSe₂, and NbS₂/MoSe₂ heterostructures, aiming to discover novel superlubricants. Among these, the sliding energy barrier and lateral shear strength of NbS₂/TiS₂ and NbS₂/MoS₂ heterostructures are the highest and lowest, respectively. The low bonding strength, differential charge density, and large in-plane stiffness of NbS₂/MoS₂ heterostructures result in lower frictional forces and friction coefficients under various normal loads. Furthermore, under the load of 1nN, the friction coefficient (0.0011) at the interface of NbS₂/MoS₂ heterostructure approaches the superlubricity threshold of 0.001, highlighting its superlubricity. Additionally, it has been proven that the Moiré superlattice formed by interlayer distortion can effectively reduce interlayer friction, and the sliding energy barrier of the rotating NbS₂/TiS₂ and NbS₂/MoS₂ heterostructures is reduced to about 1/100 and 1/500 of the initial heterostructure, respectively. These predictions underscore the potential of NbS₂/MoS₂ heterostructures as promising candidates for atomically thin solid lubricants.

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基于NbS2异质结构界面超润滑的高通量第一性原理预测

由过渡金属二硫族化合物（TMD）单层组成的异质结构在结构超润滑方面具有广阔的应用前景。近年来，人们合成了NbS2，并证明了其作为固体润滑剂的潜力。本研究通过高通量第一性原理计算，研究了NbS2/TiS2、NbS2/MoS2、NbS2/NbSe2和NbS2/MoSe2四种NbS2基异质结构的摩擦行为，旨在发现新型超级润滑剂。其中，NbS2/TiS2和NbS2/MoS2异质结构的滑动能垒和侧向抗剪强度分别最高和最低。由于NbS2/MoS2异质结构的结合强度低、电荷密度差、面内刚度大，使得其在各种法向载荷下的摩擦力和摩擦系数都较低。此外，在1nN载荷下，NbS2/MoS2异质结构界面处的摩擦系数（0.0011）接近超润滑阈值0.001，突出了其超润滑性。此外，还证明了层间变形形成的moir超晶格可以有效地降低层间摩擦，旋转的NbS2/TiS2和NbS2/MoS2异质结构的滑动能垒分别降低到初始异质结构的1/100和1/500左右。这些预测强调了NbS2/MoS2异质结构作为原子薄固体润滑剂的潜力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Materials Science 工程技术-材料科学：综合

CiteScore

7.90

自引率

4.40%

发文量

1297

审稿时长

2.4 months

期刊介绍： The Journal of Materials Science publishes reviews, full-length papers, and short Communications recording original research results on, or techniques for studying the relationship between structure, properties, and uses of materials. The subjects are seen from international and interdisciplinary perspectives covering areas including metals, ceramics, glasses, polymers, electrical materials, composite materials, fibers, nanostructured materials, nanocomposites, and biological and biomedical materials. The Journal of Materials Science is now firmly established as the leading source of primary communication for scientists investigating the structure and properties of all engineering materials.