Why do atomistic simulations of materials?
Atomistic Simulations of Materials: Methods for Accurate Potentials and Realistic Time-Scales
... realistic atomistic simulations of materials, by developing accurate and robust force-fields, and algorithms for practical time ...dynamics simulations in general) in nuclear fuels of varying ...
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Large-scale atomistic simulations of nanostructured materials based on divide-and-conquer density functional theory
... and Simulations, Department of Physics & Astronomy, Department of Computer Science, Department of Materials Science & Engineering, University of Southern California, Los Angeles, CA 90089-0242, USA ...
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Atomistic Computer Simulations of FePt Nanoparticles
... techniques, atomistic simulations with analytic interatomic potentials close the gap between self-consistent quantum-mechanical calculations and coarse- grained methods based on quasi-particle or continuum ...
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Atomistic simulations of plasticity in nanocrystalline alloys
... The observed stress-strain behavior for the two studied microstructures under tensile and compressive load is shown for Pd in Fig. 39 . For the case of NC Cu (not shown) a similar trend is observed. Independent of the ...
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Phase diagram of silicon from atomistic simulations
... most materials remain relatively unknown beyond the domain of normal conditions, because of the technical challenge of performing accurate phase behavior stud- ies in conditions of extreme temperatures and/or ...
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CP2K: Atomistic simulations of condensed matter systems
... 1 Introduction Computer simulation of matter with atomistic detail has become a very promi- nent tool in chemistry, physics, life sciences and materials sciences. In these fields, simulation results can ...
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Atomistic Simulations of Formation of Elementary Zr I Systems
... these materials can undergo significant corro- sion due to stress cracking and fission product reactivity, in addition to other sources such as radiation or hydrogen ...
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The defect chemistry of UO2±x from atomistic simulations
... c Materials Science Institute, Lancaster University, Bailrigg, Lancaster, LA1 4YW, UK Abstract Control of the defect chemistry in UO 2 ± x is important for manipulating nuclear fuel properties and fuel ...
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NemoViz: a visual interactive system for atomistic simulations design
... reached, atomistic simulations are being used as predictive tools on a nanoscopic scale in nanoelectronics, materials science, and computational fluid ...These simulations are generally ...
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Atomistic Simulations of Material Properties under Extreme Conditions
... Energetic materials (EM) are essential for applications ranging from rocket engines, to building and dam construction, to ...in materials and manufacturing ...these simulations to extract the ...
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Atomistic simulations of nanoindentation response of irradiation defects in Iron
... temperatures. Atomistic simulation performed on mono- crystal Cu by Shan et ...the atomistic simulation of ...of materials without voids or single void in different materials including Fe but ...
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Atomistic simulations to micro-mechanisms of adhesion in automotive applications
... used atomistic modeling methods. When the atomistic models were constructed, and suitable methodologies were selected, the objective was not to simulate exactly the experimental or real conditions, and not ...
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Elastic dipoles of point defects from atomistic simulations
... controlling materials prop- erties and their kinetic evolutions, particularly through their interaction with other defects, like dislocations, sur- faces, interfaces, grain boundaries and also other point- ...
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Atomistic Simulations of the Efficiencies of Ge and Pt Ion Implantation into Graphene
... threshold energies for ejection of carbon atoms neighbouring metal impurity are lower than those in pristine graphene. This has been illustrated recently by the case of Fe atom trapped in graphene vacancies. 10,11 Wang ...
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Atomistic simulations on the interface bonding between aluminum and silicon surfaces.
... these materials better by decreasing experimental effort and ...f materials at an atomistic level that can not be obtained either by other theoretical methods or by experiments ...
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Mechanical Deformation Mechanisms and Properties of Prion Fibrils Probed by Atomistic Simulations
... that atomistic simulation provides the detailed insight into the deformation mechanisms of protein mate- ...SMD simulations. Buehler and coworkers have utilized SMD simulations to understand the ...
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A framework for machine learning augmented multiscale atomistic simulations on parallel supercomputers
... amorphous materials — of which amorphous silica is a prominent example — or transition metal systems such as hydrogen-containing steels are associated with a significantly higher computational cost, either because ...
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Atomistic simulations of the optical absorption of type II CdSe/ZnTe superlattices
... Keywords: Type-II transition, Superlattice, ZnTe/CdSe, Absorption, Tight-binding PACS: 73.21.Cd, 78.67.Pt, 78.66.Hf Background A photovoltaic cell is typically built onto three parts: a light absorber surrounded by an ...
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The compensational boundary method to calculate the projected contact area of nanoindentation in atomistic simulations
... using materials of known Young’s modulus, and the contact depth is calculated from an analysis of the load–depth curve based on Hertzian contact theory [5, ...tested materials during withdrawal of the ...
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Atomistic simulations of barium titanate
... One remaining big puzzle is the transition type, whether it is displacive (microscopically nonpolar in paraelectric phase) or order-disorder (mi- croscopically polar[r] ...
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