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Wyświetlanie 1-3 z 3
Tytuł:
Quantum-classical calculations of the nanomechanical properties of metals
Autorzy:
Dziedzic, J.
Powiązania:
https://bibliotekanauki.pl/articles/1964138.pdf
Data publikacji:
2009
Wydawca:
Politechnika Gdańska
Tematy:
hybric methods
cross-scaling
tight-binding
learn-on-the-fly
nanoscale
metals
nanoindentation
molecular-dynamics
Sutton-Chen potential
Opis:
Molecular-dynamics (MD) simulations constitute an important tool in the study of nanoscale metallic systems, especially so in the face of the difficulties plaguing their experimental analysis. Main limitations of the MD method stem from the empirical nature of the potentials employed, their functional form which is postulated ad hoc, and its classical nature. The neglect of electronic effects and the unjustified utilization of the potential for system configurations significantly different from those, for which the potential was parametrized makes the results of strictly classical calculations dubious, at least for a certain class of systems. On the other hand, high computational complexity of quantum-based methods, where atomic interactions are described ab initio, prohibits their direct use in the study of systems larger than several tens of atoms. In the last decade, a growing popularity of so-called hybrid (or cross-scaling) methods can be observed, that is, methods which treat the most interesting part of the system with a quantum-based approach, while the remainder is treated classically. Physically sound handshaking between the two methodologies (quantum and classical) within a single simulation constitutes a serious challenge, the majority of difficulties concentrating around the interface between the fragments of the system treated with the two methods. The aforementioned interface is most easily constructed for covalently bonded systems, where the bonds cut by the isolation of the quantum-based region can be saturated by the introduction of specially crafted link-atoms. In metallic systems, however, due to electronic delocalization, this traditional approach cannot be employed. This paper describes a physically sound and adequately efficient computational technique, which allows for the inclusion of results of locally employed quantum-based computations within a molecular-dynamics simulation, for systems described by the many-body Sutton-Chen (SC) potential, used in the study of fcc metals. The proposed technique was developed taking as a point of departure the Learn-on-the-Fly (LOTF) formalism, a recent development itself. The original LOTF approach is only suitable for two- or three-body potentials and is serial in nature, whereas the proposed technique can be used with many-body potentials and is parallel-ready. An implementation of the proposed approach in the form of computer code, which allows for parallel hybrid computations for metallic systems is also described. Finally, results from a set of hybrid simulations of nanoindentation of a copper workmaterial with a hard indenter utilizing the aforementoned technique and computer code is presented, as evidence of its viability.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2009, 13, 3; 207-310
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Nanomechanical properties of metallic fcc nanorods from molecular simulations with the Sutton-Chen force field
Autorzy:
Białoskorski, M.
Rybicki, J.
Powiązania:
https://bibliotekanauki.pl/articles/1933985.pdf
Data publikacji:
2012
Wydawca:
Politechnika Gdańska
Tematy:
nanorods
nanomechanical properties
elastic constants
plasticity
Opis:
Basic elastic constants (Young’s modulus, Poisson’s ratio, shear modulus) were determined for several monocrystalline, metallic (Ni, Cu, Pt, Au) nanorods using molecular dynamics with the Sutton-Chen force field. Stress-strain curves were also calculated and discussed.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2012, 16, 1-2; 97-133
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
MD simulations of ultraprecision machining of fcc monocrystals
Autorzy:
Rychcik-Leyk, M.
Białoskorski, M.
Dziedzic, J.
Rybicki, J.
Powiązania:
https://bibliotekanauki.pl/articles/1943186.pdf
Data publikacji:
2010
Wydawca:
Politechnika Gdańska
Tematy:
nanomachining
nanocutting
nanomechanical properties
nanoplasticity
Opis:
In technical sciences, the term "machining" refers to the process of forming an object into a desired shape and size, with a desired quality of surface, by removing layers of its material by means of a cutting tool. The paper describes research on ultra-precision machining (UPM), where the abovementioned process takes place on the atomic level and involves systems (a machined object and a tool) several dozen nanometers in size. Three-dimensional computer simulations (virtual experiments) of UPM of monocrystalline copper with an infinitely hard tool were performed utilizing the classical molecular dynamics (MD) method with a many-body potential to describe the interatomic interactions. Among the examined issues were: the effect of the tool shape, machining speed and depth on the obtained workmaterial surfaces, and on the stresses, slip patterns and local temperature increases generated during the process.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2010, 14, 1-2; 35-167
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
    Wyświetlanie 1-3 z 3

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