منابع مشابه
Parallel Atomistic Simulations*
Algorithms developed to enable the use of atornistic molecular simulation methods with parallel computers are reviewed. Methods appropriate for bonded as well as non-bonded (and charged) interactions are included. While strategies for obtaining parallel molecukir simulations have been developed for the full variety of atomistic simulation methods, molecular dynamics and Monte Carlo have receive...
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We present a de novo hierarchical simulation framework for first-principles based predictive simulations of materials and their validation on high-end parallel supercomputers and geographically distributed clusters. In this framework, highend chemically reactive and non-reactive molecular dynamics (MD) simulations explore a wide solution space to discover microscopic mechanisms that govern macr...
متن کاملNiTi superelasticity via atomistic simulations
ISSN: 0950-0839 (Print) 1362-3036 (Online) Journal homepage: http://www.tandfonline.com/loi/tphl20 NiTi superelasticity via atomistic simulations Piyas Chowdhury, Guowu Ren & Huseyin Sehitoglu To cite this article: Piyas Chowdhury, Guowu Ren & Huseyin Sehitoglu (2015) NiTi superelasticity via atomistic simulations, Philosophical Magazine Letters, 95:12, 574-586, DOI: 10.1080/09500839.2015.11238...
متن کاملAtomistic Simulations of Nanotube Fracture
The fracture of carbon nanotubes is studied by atomistic simulations. In these simulations, the fracture behavior is found to be almost independent of the separation energy and to depend primarily on the inflection point in the interatomic potential. The results show moderate dependence of fracture strength on chirality. The range of fracture strains compares well with experimental results, but...
متن کاملAtomistic spin model simulations of magnetic nanomaterials.
Atomistic modelling of magnetic materials provides unprecedented detail about the underlying physical processes that govern their macroscopic properties, and allows the simulation of complex effects such as surface anisotropy, ultrafast laser-induced spin dynamics, exchange bias, and microstructural effects. Here we present the key methods used in atomistic spin models which are then applied to...
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ژورنال
عنوان ژورنال: Computer Physics Communications
سال: 2000
ISSN: 0010-4655
DOI: 10.1016/s0010-4655(00)00050-3