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Journal: Modelling and Simulation in Materials Science and Engineering

Abbreviation

Model. Simul. Mat. Sci. Eng.

Publisher

IOP Publishing

Journal Volumes

ISSN

0965-0393
1361-651X

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Publications 1 - 10 of 13
  • EON: Software for Long Time Simulations of Atomic Scale Systems
    Item type: Journal Article
    Chill, Samuel T.; Welborn, Matthew; Terrell, Rye; et al. (2014)
    Modelling and Simulation in Materials Science and Engineering
  • Random grid, three-dimensional, space-time coupled cellular automata for the simulation of recrystallization and grain growth
    Item type: Journal Article
    Janssens, Koenraad G.F. (2003)
    Modelling and Simulation in Materials Science and Engineering
  • A meshless quasicontinuum method based on local maximum-entropy interpolation
    Item type: Journal Article
    Kochmann, Dennis M.; Venturini, Gabriela N. (2014)
    Modelling and Simulation in Materials Science and Engineering
  • Roadmap on multiscale materials modeling
    Item type: Journal Article
    van der Giessen, Erik; Schultz, Peter A.; Bertin, Nicolas; et al. (2020)
    Modelling and Simulation in Materials Science and Engineering
    Modeling and simulation is transforming modern materials science, becoming an important tool for the discovery of new materials and material phenomena, for gaining insight into the processes that govern materials behavior, and, increasingly, for quantitative predictions that can be used as part of a design tool in full partnership with experimental synthesis and characterization. Modeling and simulation is the essential bridge from good science to good engineering, spanning from fundamental understanding of materials behavior to deliberate design of new materials technologies leveraging new properties and processes. This Roadmap presents a broad overview of the extensive impact computational modeling has had in materials science in the past few decades, and offers focused perspectives on where the path forward lies as this rapidly expanding field evolves to meet the challenges of the next few decades. The Roadmap offers perspectives on advances within disciplines as diverse as phase field methods to model mesoscale behavior and molecular dynamics methods to deduce the fundamental atomic-scale dynamical processes governing materials response, to the challenges involved in the interdisciplinary research that tackles complex materials problems where the governing phenomena span different scales of materials behavior requiring multiscale approaches. The shift from understanding fundamental materials behavior to development of quantitative approaches to explain and predict experimental observations requires advances in the methods and practice in simulations for reproducibility and reliability, and interacting with a computational ecosystem that integrates new theory development, innovative applications, and an increasingly integrated software and computational infrastructure that takes advantage of the increasingly powerful computational methods and computing hardware.
  • Strengthening by {110} and {112} edge dislocations in BCC high entropy alloys
    Item type: Journal Article
    Liu, Xin; Barreira, Rui; Niazi, M. Rahbar; et al. (2024)
    Modelling and Simulation in Materials Science and Engineering
    Mechanical tests and microscopy studies on body-centered cubic (BCC) high entropy alloys reveal transitions from screw to edge dislocation slip and from {110} to {112} slip plane activity. Here, a strengthening theory for BCC edge dislocation slip on {112} planes is thus developed that parallels a recent theory for {110} slip. Using the atomistic dislocation pressure fields for four BCC elements (Nb, Ta, Mo, W) as proxies to span the range of likely alloy cores, theory predicts that the zero temperature yield strength for {112} slip is slightly lower (0%-20%) than that for {110} slip but that the associated energy barrier is slightly (0%-20%) higher. This leads to cancelling effects, and hence very similar strengths, at finite temperatures and strain rates. Full atomistic results on selected dilute binary alloys show some shifts in these trends, but with similar magnitudes and cancelling effects. The close strengths of {110} and {112} slip modes indicate that subtle aspects beyond the scope of the theory will determine which slip system controls the observed strengthening. This closeness in strength cements the use of the {110} edge theory for guiding alloy design independent of actual slip system.
  • Temperature-dependent plastic hysteresis in highly confined polycrystalline Nb films
    Item type: Journal Article
    Waheed, S.; Hao, R.; Zheng, Z.; et al. (2018)
    Modelling and Simulation in Materials Science and Engineering
  • Chloride diffusivity of the interfacial transition zone and bulk paste in concrete from microscale analysis
    Item type: Journal Article
    Carrara, Pietro; De Lorenzis, Laura (2017)
    Modelling and Simulation in Materials Science and Engineering
  • Validity of the Bruggeman relation for porous electrodes
    Item type: Journal Article
    Chung, Ding-Wen; Ebner, Martin; Ely, David R.; et al. (2013)
    Modelling and Simulation in Materials Science and Engineering
  • Finite element predictions for the thermoelastic properties of nanotube reinforced polymers
    Item type: Journal Article
    Lusti, Hans Rudolf; Gusev, Andrei A. (2004)
    Modelling and Simulation in Materials Science and Engineering
  • Matching thermal expansion of mica-polymer nanocomposites and metals
    Item type: Journal Article
    Guseva, Olga; Lusti, Hans Rudolf; Gusev, Andrei A. (2004)
    Modelling and Simulation in Materials Science and Engineering
Publications 1 - 10 of 13