A5052967655- 2D Materials and Applications
- Boron and Carbon Nanomaterials Research
- MXene and MAX Phase Materials
- nanoparticles nucleation surface interactions
- Advanced Thermodynamics and Statistical Mechanics
- Material Dynamics and Properties
Universidad Autónoma de Nuevo León
2021
The thermal stability of bimetallic nanoparticles plays a crucial role in their performance applications catalysis, biotechnology, and materials science. In this study, we employ molecular dynamics simulations to investigate the melting behavior Au-Pd with cuboctahedral, icosahedral, decahedral geometries. Using tight-binding potential, systematically explore effects particle size composition on transition. Our analysis, based caloric curves, Lindemann coefficients, orientational order...
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...