Electronic structure and phase transition engineering in NbS2: Crucial role of van der Waals interactions

2020 ◽  
Vol 29 (5) ◽  
pp. 056201
Author(s):  
Wei Wang ◽  
Wen Lei ◽  
Xiaojun Zheng ◽  
Huan Li ◽  
Xin Tang ◽  
...  
2019 ◽  
Vol 3 (1) ◽  
Author(s):  
Bryan R. Goldsmith ◽  
Jacob Florian ◽  
Jin-Xun Liu ◽  
Philipp Gruene ◽  
Jonathan T. Lyon ◽  
...  

Nanoscale ◽  
2018 ◽  
Vol 10 (30) ◽  
pp. 14627-14636 ◽  
Author(s):  
Anton Tamtögl ◽  
Davide Campi ◽  
Martin Bremholm ◽  
Ellen M. J. Hedegaard ◽  
Bo B. Iversen ◽  
...  

A prominent surface acoustic wave dominates the vibrational dynamics of Bi2Te3(111). Theoretical calculations reveal the crucial role of vdW interactions.


2014 ◽  
Vol 11 (97) ◽  
pp. 20140453 ◽  
Author(s):  
Rachel R. Collino ◽  
Noah R. Philips ◽  
Michael N. Rossol ◽  
Robert M. McMeeking ◽  
Matthew R. Begley

The remarkable ability of some plants and animals to cling strongly to substrates despite relatively weak interfacial bonds has important implications for the development of synthetic adhesives. Here, we examine the origins of large detachment forces using a thin elastomer tape adhered to a glass slide via van der Waals interactions, which serves as a model system for geckos, mussels and ivy. The forces required for peeling of the tape are shown to be a strong function of the angle of peeling, which is a consequence of frictional sliding at the edge of attachment that serves to dissipate energy that would otherwise drive detachment. Experiments and theory demonstrate that proper accounting for frictional sliding leads to an inferred work of adhesion of only approximately 0.5 J m −2 (defined for purely normal separations) for all load orientations. This starkly contrasts with the interface energies inferred using conventional interface fracture models that assume pure sticking behaviour, which are considerably larger and shown to depend not only on the mode-mixity, but also on the magnitude of the mode-I stress intensity factor. The implications for developing frameworks to predict detachment forces in the presence of interface sliding are briefly discussed.


Computation ◽  
2020 ◽  
Vol 8 (2) ◽  
pp. 27 ◽  
Author(s):  
Dina U. Abdullina ◽  
Elena A. Korznikova ◽  
Volodymyr I. Dubinko ◽  
Denis V. Laptev ◽  
Alexey A. Kudreyko ◽  
...  

Structure evolution and mechanical response of the carbon nanotube (CNT) bundle under lateral biaxial compression is investigated in plane strain conditions using the chain model. In this model, tensile and bending rigidity of CTN walls, and the van der Waals interactions between them are taken into account. Initially the bundle in cross section is a triangular lattice of circular zigzag CNTs. Under increasing strain control compression, several structure transformations are observed. Firstly, the second-order phase transition leads to the crystalline structure with doubled translational cell. Then the first-order phase transition takes place with the appearance of collapsed CNTs. Further compression results in increase of the fraction of collapsed CNTs at nearly constant compressive stress and eventually all CNTs collapse. It is found that the potential energy of the CNT bundle during deformation changes mainly due to bending of CNT walls, while the contribution from the walls tension-compression and from the van der Waals energies is considerably smaller.


2014 ◽  
Vol 118 (12) ◽  
pp. 6278-6282 ◽  
Author(s):  
Yu Yang Zhang ◽  
Ye-Liang Wang ◽  
Lei Meng ◽  
Sheng Bai Zhang ◽  
Hong-Jun Gao

2019 ◽  
Vol 48 (15) ◽  
pp. 4118-4154 ◽  
Author(s):  
Martin Stöhr ◽  
Troy Van Voorhis ◽  
Alexandre Tkatchenko

Opening the black box of van der Waals-inclusive electronic structure calculations: a tutorial-style introduction to van der Waals dispersion interactions, state-of-the-art methods in computational modeling and complementary experimental techniques.


2016 ◽  
Vol 18 (4) ◽  
pp. 3011-3022 ◽  
Author(s):  
Yu-Ting Chen ◽  
Kerwin Hui ◽  
Jeng-Da Chai

We investigate the potential energy curves of rare-gas dimers with various ranges and strengths of interparticle interactions (nuclear–electron, electron–electron, and nuclear–nuclear interactions).


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