Journal ArticleDOI
Plastic deformation behaviours of CuZr amorphous/crystalline nanolaminate: a molecular dynamics study
TLDR
In this article, the plastic deformation behavior of Cu50Zr50/B2 CuZr amorphous/crystalline nanolaminate was studied at the atomic scale using molecular dynamics simulations.Abstract:
The plastic deformation behaviours of Cu50Zr50/B2 CuZr amorphous/crystalline nanolaminate were studied at the atomic scale using molecular dynamics simulations. For pure metallic glass, the highly ...read more
Citations
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Elucidating how correlated operation of shear transformation zones leads to shear localization and fracture in metallic glasses: tensile tests on Cu-Zr based metallic-glass microwires, molecular dynamics simulations, and modelling
TL;DR: In this paper, a model is constructed to relate the probability of the successive operation of discrete shear transformation zones (STZs) to their nucleation density, and the model predicts that, if nucleation densities of the STZs grows along the strain path, as prior shear events triggers the emergence of new STZ, then successive occurrence of discrete STZ events speeds up rapidly to an asymptotic state which is exactly the condition of shear localization and shear banding.
Journal ArticleDOI
Deformation mode transitions in Cu 50 Zr 50 amorphous/Cu crystalline nanomultilayer: A molecular dynamics study
TL;DR: In this article, the effects of the thickness of crystalline and amorphous on the deformation mechanism of A/C CuZr/Cu nanomultilayers under tension loading were investigated by molecular dynamics method.
Journal ArticleDOI
Structure⁻Property Relationships in Shape Memory Metallic Glass Composites.
TL;DR: The complex and competing mechanisms of deformation occurring in shape memory metallic glass composites allow this class of materials to sustain large tensile deformation, even though only a low-volume fraction of crystalline inclusions is present.
Journal ArticleDOI
Atomic simulations of plastic deformation mechanism of MgAl/Mg nanoscale amorphous/crystalline multilayers
TL;DR: In this paper, the deformation behavior of MgAl/Mg nanoscale amorphous/crystalline multilayers (NACMs) with equal layer thicknesses of ammorphous and crystalline phases under tension loading is investigated by molecular dynamics simulation method.
Journal ArticleDOI
High-throughput investigations of configurational-transformation-dominated serrations in CuZr/Cu nanolaminates
William Yi Wang,Bin Gan,Bin Gan,Bin Gan,Deye Lin,Jun Wang,Yiguang Wang,Bin Tang,Hongchao Kou,Shun Li Shang,Yi Wang,Xingyu Gao,Haifeng Song,Xidong Hui,Laszlo J. Kecskes,Zhenhai Xia,Karin A. Dahmen,Peter K. Liaw,Jinshan Li,Zi Kui Liu +19 more
TL;DR: In this article, the structure-property relationship of CuZr/Cu A/C nanolaminates is established through integrated high-throughput micro-compression tests and molecular dynamics simulations together with high-resolution transmission electron microcopy.
References
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Journal ArticleDOI
Canonical dynamics: Equilibrium phase-space distributions
TL;DR: The dynamical steady-state probability density is found in an extended phase space with variables x, p/sub x/, V, epsilon-dot, and zeta, where the x are reduced distances and the two variables epsilus-dot andZeta act as thermodynamic friction coefficients.
Journal ArticleDOI
A unified formulation of the constant temperature molecular dynamics methods
TL;DR: In this article, the authors compared the canonical distribution in both momentum and coordinate space with three recently proposed constant temperature molecular dynamics methods by: (i) Nose (Mol. Phys., to be published); (ii) Hoover et al. [Phys. Rev. Lett. 77, 63 (1983); and (iii) Haile and Gupta [J. Chem. Phys. 79, 3067 (1983).
Journal ArticleDOI
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
TL;DR: The Open Visualization Tool (OVITO) as discussed by the authors is a 3D visualization software designed for post-processing atomistic data obtained from molecular dynamics or Monte Carlo simulations, which is written in object-oriented C++, controllable via Python scripts and easily extendable through a plug-in interface.
Book
Understanding Molecular Simulation: From Algorithms to Applications
Daan Frenkel,Berend Smit +1 more
TL;DR: In this paper, the physics behind molecular simulation for materials science is explained, and the implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text.
Book
Understanding molecular simulation: from algorithms to applications
Daan Frenkel,Berend Smit +1 more
TL;DR: Understanding molecular simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science as discussed by the authors, and provides a good understanding of the basic principles of simulation.