Journal ArticleDOI
Structures and energies of Σ 3 asymmetric tilt grain boundaries in copper and aluminium
TLDR
In this paper, a nonlinear conjugate gradient algorithm was employed along with an embedded atom method potential for Cu and Al to generate the equilibrium 0'K grain boundary structures.Abstract:
The objective of this research is to use atomistic simulations to investigate the energy and structure of symmetric and asymmetric Σ3 ⟨110⟩ tilt grain boundaries. A nonlinear conjugate gradient algorithm was employed along with an embedded atom method potential for Cu and Al to generate the equilibrium 0 K grain boundary structures. A total of 25 ⟨110⟩ grain boundary structures were explored to identify the various equilibrium and metastable structures. Simulation results show that the Σ3 asymmetric tilt grain boundaries in the ⟨110⟩ system are composed of only structural units of the two Σ3 symmetric tilt grain boundaries. The energies for the Σ3 grain boundaries are similar to previous experimental and calculated grain boundary energies. A structural unit and faceting model for Σ3 asymmetric tilt grain boundaries fits all of the calculated asymmetric grain boundary structures. The significance of these results is that the structural unit and facet description of all Σ3 asymmetric tilt grain boundaries m...read more
Citations
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Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Journal ArticleDOI
Survey of computed grain boundary properties in face-centered cubic metals: I. Grain boundary energy
TL;DR: The absolute grain boundary mobility of 388 nickel grain boundaries was calculated using a synthetic driving force molecular dynamics method; complete results appear in the Supplementary materials as discussed by the authors. But the authors did not consider the effect of boundary mobility on grain boundary roughening.
Journal ArticleDOI
Atomistic modeling of interfaces and their impact on microstructure and properties
Yuri Mishin,Mark Asta,Ju Li +2 more
TL;DR: An overview of the most recent developments in the area of atomistic modeling with emphasis on interfaces and their impact on microstructure and properties of materials is given in this paper, along with some challenges and future research directions in this field.
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Probing grain boundary sink strength at the nanoscale: Energetics and length scales of vacancy and interstitial absorption by grain boundaries in α -Fe
TL;DR: In this article, the effect of grain boundary energy and disorientation angle on the boundary sink strength was explored; the strongest correlation occurred between the grain boundary energies and the mean point defect formation energies.
Journal ArticleDOI
Effect of grain boundary character on sink efficiency
TL;DR: In this paper, the authors investigated the dependence of the width of void-denuded zones (VDZs) on grain boundary (GB) characters in Cu irradiated with He ions at elevated temperature.
References
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Journal ArticleDOI
Fast parallel algorithms for short-range molecular dynamics
TL;DR: In this article, three parallel algorithms for classical molecular dynamics are presented, which can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors.
Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Journal ArticleDOI
Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys.
TL;DR: A consistent set of embedding functions and pair interactions for use with the embedded-atom method was determined empirically by fitting to the sublimation energy, equilibrium lattice constant, elastic constants, and vacancy-formation energies of the pure metals and the heats of solution of the binary alloys as discussed by the authors.
Journal ArticleDOI
Dislocation nucleation and defect structure during surface indentation
TL;DR: In this paper, an atomistic imaging of dislocation nucleation during displacement controlled indentation on a passivated surface is presented, where defects are located and imaged by local deviations from centrosymmetry.