Lidé
MSc. Elliot Michael Rothwell Perviz
Všechny publikace
Current perspective towards a general framework to describe and harness friction at the nanoscale
- Autoři: doc. Antonio Cammarata, Ph.D., MSc. Elliot Michael Rothwell Perviz, prof. Ing. Tomáš Polcar, Ph.D.,
- Publikace: Progress in Surface Science. 2024, 99(3), ISSN 0079-6816.
- Rok: 2024
- DOI: 10.1016/j.progsurf.2024.100753
- Odkaz: https://doi.org/10.1016/j.progsurf.2024.100753
- Pracoviště: Katedra řídicí techniky
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Anotace:
Macroscopic friction is the result of the interplay of several processes occurring at different scales; an atom-scale description of the tribological interactions is then paramount for the explanation of the elementary phenomena at the basis of such processes, and finds immediate application in technological fields involving nanostructured devices. At the moment, there is no theory which tells us what is the friction coefficient given the atomic description of two surfaces in contact: it is measured experimentally or computationally case by case at specific environmental parameters and chemical composition of the moving surfaces. A general theory describing nanoscale friction is then desirable to reduce human effort, search time and material costs necessary to design new tribological materials with target response. We here provide a selective overview of theoretical and computational models which, from our perspective, may pave the avenue towards a unified theoretical framework of nanofriction. In this respect, we believe that the key aspect is to identify a novel mathematical formulation of friction based on its energetic aspects, i.e. energy dissipation, rather than its dynamical effects, i.e. hindering the relative motion of interacting surfaces. Ultimately, such avenue might lead to a way to predict the value of the friction coefficient of two surfaces in contact from the sole knowledge of the atom types and their arrangement, without the need to measure it in operative conditions: one of the biggest challenges in the field of nanotribology.
Design rules for doped transition metal dichalcogenides heterostructures
- Autoři: MSc. Elliot Michael Rothwell Perviz, doc. Antonio Cammarata, Ph.D., prof. Ing. Tomáš Polcar, Ph.D.,
- Publikace: Physical Review Materials. 2024, 8 106001-1-106001-13. ISSN 2475-9953.
- Rok: 2024
- DOI: 10.1103/PhysRevMaterials.8.106001
- Odkaz: https://doi.org/10.1103/PhysRevMaterials.8.106001
- Pracoviště: Katedra řídicí techniky
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Anotace:
Transition metal dichalcogenides (TMDs) are the base materials for diverse technological devices such as photovoltaics, lithium-ion batteries, hydrogen-evolution catalysis, transistors, photodetectors, DNA detection, memory devices, and nanotribological systems. Their flexible MX2 stoichiometry enables the fine-tuning of their properties via cation or anion substitution, thus allowing heterostructures with diverse functionalities to be engineered at the nanoscale. In this respect, we perform first-principles simulations to individuate possible novel structures derived from monolayer and bilayer MoS2 and WS2 alloyed with various metal and nonmetal dopants at different concentrations. We evaluate the relative stability and characterize the mechanisms responsible for their formation through electronic descriptors. Specifically, we identify bond covalency and orbital polarization as collective indicators for favorable electronic distributions, while the electronic structure of the isolated atom may be used for the selection of suitable dopants. The proposed methodology constitutes a general protocol, which can easily be extended to van der Waals heterostructures beyond those based on TMDs. Finally, the methodology can be used to help machine learning algorithms screen material databases for high-throughput discovery of new van der Waals–based alloys.