A5039581016- Boron and Carbon Nanomaterials Research
- 2D Materials and Applications
- MXene and MAX Phase Materials
- Various Chemistry Research Topics
Universidad Autónoma de Nuevo León
2021
We investigate the tensile properties of MoS2 nanotubes by implementation a set molecular dynamics runs, using recently developed version Stillinger–Weber (SW) potential. The considered are H and T polytypes, with zigzag armchair chirality. found that only diameter greater or equal than 30 Å stable when modelled SW Zigzag have larger elastic modulus same polytype diameter, deform more easily nanotubes. also modulus, strength, point rupture depend on diameters less 60 Å. role defects...
In order to take advantage of inorganic nanotubes for their use with pragmatic purposes, characterization mechanical properties becomes a relevant issue. the present study, series results on WS2 several diameters and two main lattice orientations was obtained by implementation molecular dynamics simulations using an interatomic potential Stillinger-Weber kind. A Young's modulus H polytype close 170 GPa in accordance experimental results, ≈ 130 T polytype, almost no dependance diameter...
The computational study of structures with chemical relevance is preceded by its modeling in such manner that no calculations can be submitted without the knowledge their spatial atomic arrangement. In this regard, use an object-oriented language helpful both to generate Cartesian coordinates (.xyz file format) and obtain a ray-traced image. based on programming has some advantages respect other known strategies. more important advantage generation visualized easily using free charge...