A Multi-scale Approach to Shearing of Ordered Intermetallic Phase in Multi-phase Alloys: Bridging Ab Initio Calculation and Phase Field Simulation

A Quantized Crystal Plasticity Model for Nanocrystalline Metals: Connecting Atomistic Simulations and Physical Experiments

A Systematic Framework for Predicting Twinning in Hexagonal Close-packed Materials

Accelerating Ring-Polymer Molecular Dynamics Simulation: A Parallel-Replica Dynamics Approach

Anharmonic Flexural Modes in Free-Standing Graphene

Atomistic Modeling at Experimental Strain Rates and Time Scales

Atomistic Modeling of Radiation Damage over Long Timescales

Characterization and Quantification of Crack Tip Plasticity in Crystalline Materials at Experimentally Achievable Strain Rate

Coarse-grained Models for Reducing Complexity in the Description of Crystal Plasticity

Comprehensive Kinetic Characterization of Clusters from the Atomic Scale

Computation of the Lattice Green Function of a Dislocation

Concurrent Atomistic-continuum Simulations of Sequential Slip Transfer of Curved Dislocations across Grain Boundaries

Continuum Modeling of Coherent Reference States in Semicoherent Interfaces

Coupling of Density-Functional Theory with Continuum Methods for Solid/Liquid Interfaces and Electrochemistry

Decohesion Relationships for Hydrogen Induced Grain Boundary Embrittlement in Nickel extracted from Molecular Dynamics Simulations

Defects in Phase-Field Crystal Models: Comparison to Molecular Dynamics

Density-functional Embedding Theory: An Effective Way to Perform Multi-scale Quantum Mechanics Simulations of Materials

Development of Accelerated Reactive Molecular Dynamics Framework for Chemically Reactive Systems

Embedding a Microstructure Model in a Macro-scale Solidification Model

Evaluation of Strain Localizations on AA-7050 Using CP-FFT and EBSD

From Nanosecond to Second: Following Long-time Off-lattice Atomistic Dynamics with the Kinetic Activation-relaxation Technique

Further Development of the Local Hyperdynamics Method for Accelerated Molecular Dynamics

Generating Reactive Force Fields: From Universal but Challenging to Special but Simple

I-1: Study of the Structure and Deformation Pathways of Ti-7Al Using Atomistic Simulations, Experiments and Characterization

Improved Twinning Simulation by Linking Meso-scale Full-field FFT Approach with Macro-scale Effective Medium VPSC Model

Increasing the Power of Accelerated Molecular Dynamics Methods

Large-scale Real-space Electronic Structure Calculations

Modeling Solidification, Grain Growth, and Phase Transformation by A Modified Two-Mode Phase-Field Crystal Model

Multiscale Diffusion Method for Simulations of Long-Time Defect Evolution with Application to Dislocation Climb

Multiscale Model for Interlayer Dislocations in Bilayer Material

Multiscale Quantum/Atomistic Coupling Using Constrained Density Functional Theory

Parameterization of the Structural Phase Field Crystal Model for the Simulation of Grain Boundary Structures and Energies

Peierls Potential and Kink Pair Mechanism in High Pressure MgSiO3 Perovskite

Quantum Dynamics of Atomic Motion in Beryllium

Quasiparticle Approach to Diffusional Atomic Scale Self-Assembly of Complex Structures

Recent Advances and Ongoing Challenges in Phase Field Crystal Modeling

Scale-Bridging Modeling of Helium Segregation to Surfaces of Plasma-Exposed Tungsten

Sublattice Parallel Replica Dynamics

The Strength and Deformation Behavior of Nickel Based Superalloy Microcrystals through Discrete Dislocation Dynamics Simulations

Towards Real-time Multi Scale Modeling

Understanding Hydrophobicity Trends in Mixed F/H Terminated C(111) Surfaces through DFT and Classical Point-Charge Force Fields

Using Speculative Parallelization to Enhance Temperature Accelerated Dynamics Simulations

Questions about ProgramMaster? Contact programming@programmaster.org