Perspective: Materials informatics and big data: Realization of the “fourth paradigm” of science in materials science
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April 2016 |
Finite-temperature non-equilibrium quasi-continuum analysis of nanovoid growth in copper at low and high strain rates
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November 2015 |
Three-dimensional mechanical metamaterials with a twist
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November 2017 |
Ab Initio Thermodynamic Modeling of Electrified Metal–Oxide Interfaces: Consistent Treatment of Electronic and Ionic Chemical Potentials
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September 2014 |
Atomistically Informed Extended Gibbs Energy Description for Phase-Field Simulation of Tempering of Martensitic Steel
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August 2016 |
Dislocation Networks and the Microstructural Origin of Strain Hardening
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August 2018 |
Coupled Atomistic and Discrete Dislocation Plasticity
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June 2002 |
Designing meaningful density functional theory calculations in materials science—a primer
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November 2004 |
Modelling Microstructures with OOF2
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January 2009 |
Ab initio thermodynamics of liquid and solid water
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January 2019 |
Fundamental issues in the representation and propagation of uncertain equation of state information in shock hydrodynamics
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August 2013 |
Variational coarse-graining procedure for dynamic homogenization
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July 2017 |
Special Issue: Predictive multiscale materials modeling
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June 2017 |
Microstructure Design of Tempered Martensite by Atomistically Informed Full-Field Simulation: From Quenching to Fracture
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August 2016 |
Identifying Structural Flow Defects in Disordered Solids Using Machine-Learning Methods
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March 2015 |
A general multiscale framework for the emergent effective elastodynamics of metamaterials
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February 2018 |
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
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September 2009 |
DREIDING: a generic force field for molecular simulations
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December 1990 |
Modelling evidence of stress concentration mitigation at the micro-scale in polymer composites by the addition of carbon nanotubes
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February 2015 |
Optimizing multifunctional materials: Design of microstructures for maximized stiffness and fluid permeability
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November 2006 |
Bayesian uncertainty quantification and propagation in molecular dynamics simulations: A high performance computing framework
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October 2012 |
Intrinsic Resistance Switching in Amorphous Silicon Suboxides: The Role of Columnar Microstructure
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August 2017 |
Cyberinfrastructure for e-Science
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May 2005 |
Reduced order modeling strategies for computational multiscale fracture
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January 2017 |
Modeling the Phase-Change Memory Material, Ge 2 Sb 2 Te 5 , with a Machine-Learned Interatomic Potential
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September 2018 |
An atomistic simulation study of the crystallographic orientation relationships during the austenite to ferrite transformation in pure Fe
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October 2015 |
Assessment of crystal plasticity finite element simulations of the hot deformation of metals from local strain and orientation measurements
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October 2015 |
Homogenization-based topology optimization for high-resolution manufacturable microstructures: Homogenization-based topology optimization for high-resolution manufacturable microstructures
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August 2017 |
Implementing and testing the AM05 spin density functional
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April 2009 |
3D modelling of ceramic composites and simulation of their electrical, thermal and elastic properties
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January 2014 |
Perspective: Acoustic metamaterials in transition
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March 2018 |
Concurrent atomistic–continuum simulation of polycrystalline strontium titanate
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August 2015 |
New empirical approach for the structure and energy of covalent systems
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April 1988 |
Electronic and atomic structure of metal- interfaces
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January 2010 |
CALPHAD and Phase-Field Modeling: A Successful Liaison
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April 2007 |
Connecting atomistic and mesoscale simulations of crystal plasticity
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February 1998 |
Nucleation and growth of atomic layer deposition of HfO2 gate dielectric layers on silicon oxide: a multiscale modelling investigation
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January 2009 |
The thermodynamic stability of amorphous oxide overgrowths on metals
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February 2008 |
Self-Consistent Equations Including Exchange and Correlation Effects
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November 1965 |
Construction of Statistically Similar Representative Volume Elements – Comparative Study Regarding Different Statistical Descriptors
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January 2014 |
Modeling Materials
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book
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January 2011 |
Temperature-accelerated dynamics for simulation of infrequent events
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June 2000 |
Probing the limits of metal plasticity with molecular dynamics simulations
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September 2017 |
Systematic time-scale-bridging molecular dynamics applied to flowing polymer melts
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January 2009 |
Computation of virtual X-ray diffraction patterns from discrete dislocation structures
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April 2018 |
Controlling sound with acoustic metamaterials
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February 2016 |
Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science
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November 2012 |
Evaluation of the Crystallographic Orientation Relationships between FCC and BCC Phases in TRIP Steels
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January 2009 |
Magnetoactive Acoustic Metamaterials
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April 2018 |
Modeling the mechanics of amorphous solids at different length scale and time scale
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November 2011 |
Matminer: An open source toolkit for materials data mining
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September 2018 |
Deep convolutional neural networks for estimating porous material parameters with ultrasound tomography
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February 2018 |
Dynamic behavior of nano-voids in magnesium under hydrostatic tensile stress
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July 2016 |
An overview of the proper generalized decomposition with applications in computational rheology
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June 2011 |
A Manifold Learning Approach to Data-Driven Computational Elasticity and Inelasticity
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October 2016 |
Numerical investigation of mechanisms affecting the piezoresistive properties of CNT-doped polymers using multi-scale models
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September 2010 |
ReaxFF: A Reactive Force Field for Hydrocarbons
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October 2001 |
A framework for multi-scale modelling
- Chopard, B.; Borgdorff, Joris; Hoekstra, A. G.
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Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2021
https://doi.org/10.1098/rsta.2013.0378
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August 2014 |
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces
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April 2007 |
Multiscale modelling and simulation: a position paper
- Hoekstra, Alfons; Chopard, Bastien; Coveney, Peter
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Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2021
https://doi.org/10.1098/rsta.2013.0377
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August 2014 |
Jupyter Notebooks – a publishing format for reproducible computational workflows
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book
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January 2021 |
Deformation and flow of amorphous solids: Insights from elastoplastic models
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December 2018 |
Reliable Molecular Dynamics: Uncertainty quantification using interval analysis in molecular dynamics simulation
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February 2017 |
Effect of microstructure on strain localization in a 7050 aluminum alloy: Comparison of experiments and modeling for various textures
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April 2016 |
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
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April 2010 |
Numerical Benchmark of Phase-Field Simulations with Elastic Strains: Precipitation in the Presence of Chemo-Mechanical Coupling
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December 2018 |
Phase-field models in materials science
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July 2009 |
Phononic crystals and acoustic metamaterials
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December 2009 |
Heterogeneous Crystallization of the Phase Change Material GeTe via Atomistic Simulations
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March 2015 |
A Convolutional Neural Network for Fault Classification and Diagnosis in Semiconductor Manufacturing Processes
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May 2017 |
Micromorphic computational homogenization for mechanical metamaterials with patterning fluctuation fields
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February 2019 |
Growth Mechanism and Origin of High Content in Tetrahedral Amorphous Carbon
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April 2018 |
The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models
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June 2008 |
Hyper-QC: An accelerated finite-temperature quasicontinuum method using hyperdynamics
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February 2014 |
Temperature-dependent effective third-order interatomic force constants from first principles
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October 2013 |
Upscaling Uncertainty with Dynamic Discrepancy for a Multi-Scale Carbon Capture System
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January 2017 |
Guest Editorial: Special Topic on Data-Enabled Theoretical Chemistry
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June 2018 |
General projection operator formalism for the dynamics and thermodynamics of complex fluids
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February 1998 |
Phase-Field Models for Microstructure Evolution
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August 2002 |
Coupled thermal–electrical analysis for carbon fiber/epoxy composites exposed to simulated lightning current
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August 2010 |
Learning about physical parameters: the importance of model discrepancy
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October 2014 |
A Short Review on Model Order Reduction Based on Proper Generalized Decomposition
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October 2011 |
Structural composites for multifunctional applications: Current challenges and future trends
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August 2017 |
Quasicontinuum analysis of defects in solids
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June 1996 |
Beyond Equilibrium Thermodynamics
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book
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January 2005 |
Polycrystal Plasticity: Comparison Between Grain - Scale Observations of Deformation and Simulations
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March 2014 |
Benchmarking, validation and reproducibility of concurrent multiscale methods are still needed
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September 2017 |
Evolution of a Materials Data Infrastructure
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June 2018 |
Fast Parallel Algorithms for Short-Range Molecular Dynamics
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March 1995 |
Global Sensitivity Analysis and Estimation of Model Error, Toward Uncertainty Quantification in Scramjet Computations
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March 2018 |
AiiDA: automated interactive infrastructure and database for computational science
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January 2016 |
Phase-Field Model for Microstructure Evolution at the Mesoscopic Scale
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July 2013 |
A multiscale strength model for extreme loading conditions
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April 2011 |
A GPU-Accelerated Parameter Interpolation Thermodynamic Integration Free Energy Method
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January 2018 |
Uncertainty Quantification in Multiscale Simulation of Materials: A Prospective
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July 2013 |
Structural transformations among austenite, ferrite and cementite in Fe–C alloys: A unified theory based on ab initio simulations
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October 2015 |
NSF cyberinfrastructures: A new paradigm for advancing materials simulation
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December 2013 |
Solid harmonic wavelet scattering for predictions of molecule properties
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June 2018 |
Accelerated quasicontinuum: a practical perspective on hyper-QC with application to nanoindentation
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June 2017 |
Multiscale Modeling of Composite Materials: a Roadmap Towards Virtual Testing
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October 2011 |
Polynomial chaos representation of databases on manifolds
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April 2017 |
Kirigami skins make a simple soft actuator crawl
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February 2018 |
Reproducibility in density functional theory calculations of solids
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March 2016 |
Electronic Structure
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book
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January 2004 |
Materials Data Science: Current Status and Future Outlook
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July 2015 |
Development and testing of a general amber force field
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January 2004 |
Computer simulation of local order in condensed phases of silicon
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April 1985 |
Deformation of metallic glasses: Recent developments in theory, simulations, and experiments
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May 2016 |
A review of predictive nonlinear theories for multiscale modeling of heterogeneous materials
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February 2017 |
A stochastic model for continuum elasto-plastic behavior. I. Numerical approach and strain localization
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March 1994 |
Deformation and Failure of Amorphous, Solidlike Materials
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March 2011 |
Origins and implications of temperature-dependent activation energy barriers for dislocation nucleation in face-centered cubic metals
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August 2009 |
Spanning the continuum to quantum length scales in a dynamic simulation of brittle fracture
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December 1998 |
Exploiting Microstructural Instabilities in Solids and Structures: From Metamaterials to Structural Transitions
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September 2017 |
MOOSE: A parallel computational framework for coupled systems of nonlinear equations
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October 2009 |
Multiscale virtual testing: the roadmap to efficient design of composites for damage resistance and tolerance
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September 2016 |
Simulation of Impedance Spectra for a Full Three-Dimensional Ceramic Microstructure Using a Finite Element Model
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December 2013 |
Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys
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Data-driven probability concentration and sampling on manifold
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Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
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July 2019 |
Transient computational homogenization for heterogeneous materials under dynamic excitation
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November 2013 |
GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features
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September 2018 |
Viscoplastic flow rule for dislocation-mediated plasticity from systematic coarse-graining
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May 2016 |
Uncertainty quantification in MD simulations of concentration driven ionic flow through a silica nanopore. II. Uncertain potential parameters
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May 2013 |
The soliton: A new concept in applied science
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Programmable mechanical metamaterials: the role of geometry
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January 2016 |
A unified framework and performance benchmark of fourteen multiscale atomistic/continuum coupling methods
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May 2009 |
Online Tools for Uncertainty Quantification in nanoHUB
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May 2019 |
Bayesian Calibration and Uncertainty Quantification for a Physics-Based Precipitation Model of Nickel–Titanium Shape-Memory Alloys
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March 2017 |
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
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July 2013 |
The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles
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February 2015 |
Inhomogeneous Electron Gas
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Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics
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Progress in modelling solidification microstructures in metals and alloys: dendrites and cells from 1700 to 2000
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Linking atomistic, kinetic Monte Carlo and crystal plasticity simulations of single-crystal tungsten strength: Linking atomistic, kinetic Monte Carlo and crystal plasticity simulations of single-crystal tungsten strength
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September 2015 |
Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network
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July 2015 |
Computationally efficient design of directionally compliant metamaterials
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January 2019 |
Overview of the current issues in austenite to ferrite transformation and the role of migrating interfaces therein for low alloyed steels
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June 2015 |
Machine Learning a General-Purpose Interatomic Potential for Silicon
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December 2018 |
Machine Learning-Based Classification of Dislocation Microstructures
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June 2019 |
The potential of atomistic simulations and the knowledgebase of interatomic models
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Atomistic long-term simulation of heat and mass transport
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Dynamics and thermodynamics of complex fluids. I. Development of a general formalism
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A method for accelerating the molecular dynamics simulation of infrequent events
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Density Functional and Density Matrix Method Scaling Linearly with the Number of Atoms
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A numerical modelling of an electric arc and its interaction with the anode: Part I. The two-dimensional model
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Predicting laser weld reliability with stochastic reduced-order models: PREDICTING LASER WELD RELIABILITY
- Emery, John M.; Field, Richard V.; Foulk, James W.
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International Journal for Numerical Methods in Engineering, Vol. 103, Issue 12
https://doi.org/10.1002/nme.4935
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The Materials Data Facility: Data Services to Advance Materials Science Research
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Machine learning based interatomic potential for amorphous carbon
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Flexible mechanical metamaterials
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Uncertainty propagation in a multiscale model of nanocrystalline plasticity
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Parallel replica method for dynamics of infrequent events
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Parametric dislocation dynamics: A thermodynamics-based approach to investigations of mesoscopic plastic deformation
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Software citation, reuse and metadata considerations: An exploratory study examining LAMMPS: Software Citation, Reuse and Metadata Considerations: An Exploratory Study Examining LAMMPS
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Interpolation effects in tabulated interatomic potentials
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Extracting dislocations and non-dislocation crystal defects from atomistic simulation data
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