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JournalISSN: 0928-1045

Journal of Computer-aided Materials Design 

Springer Nature
About: Journal of Computer-aided Materials Design is an academic journal. The journal publishes majorly in the area(s): Dislocation & Molecular dynamics. It has an ISSN identifier of 0928-1045. Over the lifetime, 302 publications have been published receiving 5436 citations.


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Journal ArticleDOI
TL;DR: A review of the Quasicontinuum method, from its original motivations and formulation to recent improvements and developments, and a summary of the important mechanics of materials results that have been obtained using the QC approach is presented.
Abstract: The Quasicontinuum (QC) Method, originally conceived and developed by Tadmor, Ortiz and Phillips [1] in 1996, has since seen a great deal of development and application by a number of researchers The idea of the method is a relatively simple one With the goal of modeling an atomistic system without explicitly treating every atom in the problem, the QC provides a framework whereby degrees of freedom are judiciously eliminated and force/energy calculations are expedited This is combined with adaptive model refinement to ensure that full atomistic detail is retained in regions of the problem where it is required while continuum assumptions reduce the computational demand elsewhere This article provides a review of the method, from its original motivations and formulation to recent improvements and developments A summary of the important mechanics of materials results that have been obtained using the QC approach is presented Finally, several related modeling techniques from the literature are briefly discussed As an accompaniment to this paper, a website designed to serve as a clearinghouse for information on the QC method has been established at wwwqcmethodcom The site includes information on QC research, links to researchers, downloadable QC code and documentation

491 citations

Journal ArticleDOI
TL;DR: Various spatial and temporal multiscale KMC methods, namely, the coarse-grained Monte Carlo (CGMC), the stochastic singular perturbation approximation, and the τ-leap methods are reviewed, introduced recently to overcome the disparity of length and time scales and the one-at-a time execution of events.
Abstract: The microscopic spatial kinetic Monte Carlo (KMC) method has been employed extensively in materials modeling. In this review paper, we focus on different traditional and multiscale KMC algorithms, challenges associated with their implementation, and methods developed to overcome these challenges. In the first part of the paper, we compare the implementation and computational cost of the null-event and rejection-free microscopic KMC algorithms. A firmer and more general foundation of the null-event KMC algorithm is presented. Statistical equivalence between the null-event and rejection-free KMC algorithms is also demonstrated. Implementation and efficiency of various search and update algorithms, which are at the heart of all spatial KMC simulations, are outlined and compared via numerical examples. In the second half of the paper, we review various spatial and temporal multiscale KMC methods, namely, the coarse-grained Monte Carlo (CGMC), the stochastic singular perturbation approximation, and the τ-leap methods, introduced recently to overcome the disparity of length and time scales and the one-at-a time execution of events. The concepts of the CGMC and the τ-leap methods, stochastic closures, multigrid methods, error associated with coarse-graining, a posteriori error estimates for generating spatially adaptive coarse-grained lattices, and computational speed-up upon coarse-graining are illustrated through simple examples from crystal growth, defect dynamics, adsorption–desorption, surface diffusion, and phase transitions.

428 citations

Journal ArticleDOI
TL;DR: A comparison between the dipole and cluster approaches for the study of the core structure and Peierls potential of 1/2 -angle 111-rangle dislocations in bcc metals is presented in this article.
Abstract: A comparison between the dipole and cluster approaches for the study of the core structure and Peierls potential of 1/2 \(\langle 111\rangle\) screw dislocations in bcc metals is presented. It is based on first principles electronic structure calculations in alpha iron carried out within the DFT framework using localized basis functions as implemented in the SIESTA code. The effect of the energetic model is first investigated on the {211} and {110} generalized stacking fault energy (γ) surfaces which are known to be closely related to the dislocation core properties. All DFT results yield similar shapes—characteristic of a non-degenerate core structure—and the effect of the exchange-correlation functional is shown to be larger than the discrepancies between SIESTA and planewave-pseudopotential results. The core structure is found to be non-degenerate, with an excellent agreement between the various approaches on the deviation from the linear elasticity theory of the atomic positions. In the dipole approach, the interaction between dislocations is dominated by elastic effects, but significant anisotropic core–core interactions are evidenced, which strongly affect the energetics of the system when a triangular array of dipoles is used. For the calculation of the Peierls potential a very good agreement is obtained between the cluster approach and the dipole approach, provided that a quadrupolar-like arrangement is used. Similar calculations are performed with the EAM potential proposed by Mendelev et al. [Philos. Mag. 83, 3977 (2003)] for iron; the comparison between the two sets of results is briefly discussed.

133 citations

Journal ArticleDOI
TL;DR: In this paper, molecular dynamics simulations using a recently developed quantum chemistry-based atomistic force field were performed in order to obtain unit cell parameters, coefficients of thermal expansion, and heats of sublimation for the three pure crystal polymorphs of octahydro-1,3,5,7,7-tetranitro-α-, and δ-HMX.
Abstract: Molecular dynamics simulations using a recently developed quantum chemistry-based atomistic force field [J. Phys. Chem. B, 103 (1999) 3570 ] were performed in order to obtain unit cell parameters, coefficients of thermal expansion, and heats of sublimation for the three pure crystal polymorphs of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX). The predictions for β-, α-, and δ-HMX showed good agreement with the available experimental data. For the case of β-HMX, anisotropic sound speeds were calculated from the molecular dynamics simulation-predicted elastic coefficients and compared with recent Impulsive Stimulated Light Scattering (ISLS) sound speed measurements. The level of agreement is encouraging.

106 citations

Journal ArticleDOI
TL;DR: In this paper, the nucleation and growth of voids at high strain-rate was studied in copper as a model face centered cubic material using large scale molecular dynamics (MD) methods.
Abstract: The nucleation and growth of voids at high strain-rate is studied in copper as a model face centered cubic (fcc) material using large scale molecular dynamics (MD) methods. After a brief introduction to dynamic fracture, results are presented for the homogeneous nucleation of voids in single crystal copper and the heterogeneous nucleation in nanoscale polycrystalline copper. The simulations suggest void growth occurs through anisotropic dislocation nucleation and emission in agreement with experiment and the observed anisotropy of the tensile flow stress in fcc crystals. A phenomenological model for the transition from intergranular to transgranular fracture at high strain-rate is presented.

100 citations

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Performance
Metrics
No. of papers from the Journal in previous years
YearPapers
200764
200621
20059
200412
20038
200212