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Need for Atomistic Simulations

Atomistic simulations of plasticity in nanocrystalline alloys

Atomistic simulations of plasticity in nanocrystalline alloys

... Segregating solutes can alter the balance between normal GB motion and meso- scopic GB sliding as competing deformation mechanisms. For the case of NC Cu, the presence of Nb impurities in the GB resulted in an increased ...

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CP2K: Atomistic simulations of condensed matter systems

CP2K: Atomistic simulations of condensed matter systems

... rithms. On the highest level, parallel algorithms are based on message passing with the MPI and suitable for distributed memory architectures. This level is important, and requires careful design of data structures and ...

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Atomistic Simulations of Formation of Elementary Zr I Systems

Atomistic Simulations of Formation of Elementary Zr I Systems

... from Zr 2 I 6 , which at high temperature the latter can de- compose. This, however, does not preclude volatilization of ZrI 4 , which can form when the exposed Zr surface is sufficiently saturated with iodine, such that ...

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Atomistic Simulations of Material Properties under Extreme Conditions

Atomistic Simulations of Material Properties under Extreme Conditions

... projected the geometry of molecules onto a plane that is perpendicular to both the shear plane and shear direction. We define a scoring scheme for molecule overlaps using covalent bond radius for each atom as follows: If ...

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Atomistic simulations on the interface bonding between aluminum and silicon surfaces.

Atomistic simulations on the interface bonding between aluminum and silicon surfaces.

... a need for an alternative method to understand these materials better by decreasing experimental effort and ...an atomistic level that can not be obtained either by other theoretical methods or by ...

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Reactive Atomistic Simulations of Diels-Alder Reactions: the Importance of Molecular Rotations

Reactive Atomistic Simulations of Diels-Alder Reactions: the Importance of Molecular Rotations

... molecules need to collide in a suitable relative orientation in order to overcome steric constraints and with the right distribution of energy, such that the TS can be ...

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Atomistic Simulations of Materials: Methods for Accurate Potentials and Realistic Time-Scales

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 ...the need for any ambiguous splining to the well-established ...

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Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations

Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations

... replica-exchange simulations for which we assume that it samples the equilibrium distributions of the respective ensembles and is thus analyzed with the MBAR framework 61, 62 ; (b) data from unbiased MD ...

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Assessment of phenomenological models for viscosity of liquids based on nonequilibrium atomistic simulations of copper

Assessment of phenomenological models for viscosity of liquids based on nonequilibrium atomistic simulations of copper

... gion of the log ␩ ⬃log ␥ ˙ plot. Therefore, their shear-thinning range 共⬃共log ␩ 0 − log ␩ ⬁ 兲/兩n−1兩兲 is essentially controlled by a fourth parameter 共the exponent parameter, n兲 as well as ␩ 0 and ␩ ⬁ . However, in the ...

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Atomistic-object kinetic Monte Carlo simulations of irradiation damage in tungsten

Atomistic-object kinetic Monte Carlo simulations of irradiation damage in tungsten

... may need to be verified, but the principle of non-multiply occupied sites on a sufficiently fine lattice remains clear: if we cannot guarantee zero or one atom per node spaced by a 0 /4, it may yet be possible if ...

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Fluid simulations with atomistic resolution : a hybrid multiscale method with field wise coupling

Fluid simulations with atomistic resolution : a hybrid multiscale method with field wise coupling

... not need to be collocated with nodes of the continuum grid, which means that the resolution of the microscopic correction can be adjusted independently of the resolution of the continuum ...dynamics ...

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Atomistic simulations of barium titanate

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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Atomistic Computer Simulations of FePt Nanoparticles

Atomistic Computer Simulations of FePt Nanoparticles

... work, atomistic simulation methods are applied for addressing the prob- lems encountered in the experimental studies on FePt ...actual simulations, the development of reliable interaction models for FePt ...

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Atomistic spin model simulations of magnetic nanomaterials

Atomistic spin model simulations of magnetic nanomaterials

... of atomistic spin models, and given examples via its implementation in the form of the VAMPIRE ...underpinning atomistic spin models is well established, ongoing developments in magnetic materials and ...

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Phase diagram of silicon from atomistic simulations

Phase diagram of silicon from atomistic simulations

... Temperature-pressure phase diagrams charter the re- gions of stability of the different allotropes of a material. The confection of phase diagrams has been a long stand- ing objective of experimental physics, chemistry ...

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Atomistic Simulations of Ge on Amorphous Silica Substrates

Atomistic Simulations of Ge on Amorphous Silica Substrates

... 135 The task of computing formation free energies and capture zones for silicon self- interstitials is substantially complicated by their rich morphological behavior. First, clusters above a critical size are able to ...

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The defect chemistry of UO2±x from atomistic simulations

The defect chemistry of UO2±x from atomistic simulations

... Atomic scale simulations are well suited to investigate the behaviour of point defects and their influ- ence on material properties. The description of interatomic forces in a system can be represented using ...

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Superelasticity of Carbon Nanocoils from Atomistic Quantum Simulations

Superelasticity of Carbon Nanocoils from Atomistic Quantum Simulations

... Structural Model and Computational Methods We developed a simple way to construct atomistic models for the structures of single-walled carbon nanocoils based on nanotubes with given chirality. As shown in Fig. 1, ...

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NemoViz: a visual interactive system for atomistic simulations design

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 supported by ...

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Graphene-Based Water Desalination Using Atomistic Simulations

Graphene-Based Water Desalination Using Atomistic Simulations

... MD simulations that started off at different equilibrium conditions, selected with at least ...ten simulations are statistically different from each ...MD simulations were performed, resulting in ...

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