A Comprehensive First-principles Study of Solute Elements in Dilute Ni Alloys: Diffusion Coefficients and Their Implications to Tailor Creep Rate

A Predictive Computational Route to Quantitatively Evaluate the Effect of Doping on Reducing Thermal Conductivity of Ceramic Oxides

A Random Walk Model of Screw Dislocation Cross-slip in Face-centered Cubic Solid Solution Alloys

Ab Initio Investigation on Cubic MX-type Carbonitrides in Martensite Steels

Absolute Value Estimation of Thermodynamic Properties in Ni-Al Alloys Using a First Principles Renormalized Potential

Advances in Atomic-scale Methods for Materials Chemistry

An Efficient Monte-Carlo Algorithm for Determining the Minimum Energy Structures of Metallic Grain Boundaries

Atomic Diffusion and Its Effect on Creep Resistance of High Temperature Titanium Alloys

Atomic Structure and Electronic Properties of Hybrid Halide Perovskite Surface for Photovoltaic Applications

Atomicrex - the General Purpose Tool for Constructing Atomic Interaction Models

Atomistic Investigation of the Energetics and Atomic Structure of the Ferrite-cementite Interface in Pearlite

Atomistic Modeling of Point Defects Absorption and Diffusion in α –iron Grain Boundaries

Atomistic Simulations of Carbon Diffusion and Segregation in α-Iron Grain Boundaries

Atomistic Simulations of the Mechanism of Twinning in FCC Metals and Microtwinning in 2-phase Superalloys

Bonding, Electronic Structure and Optical Properties of the Bi24FeO40 Sillenite Crystal.

Cluster Variation Method Applied to Phase Transformations

Composition and Measurement Dependent Thermal Conductivity of Graphene Oxide

Computational Approach to the Magnetic Properties of Ga-added Nd-Fe-B Sintered Magnets

Concurrently Coupled Atomistic and Continuum Simulation of Grain Boundaries in Materials

Cu Substituted CeCo5: New Optimal Permanent Magnetic Material with Reduced Criticality

Deformation Studies of Pd-Pt Alloy Nanowire Using Molecular Dynamics Simulations

Design of Fast Ion Conducting Electrode Materials

Determination of the Diffusion Mechanisms in Liquid Alloys

Developing Grain Boundary 'Phase' Diagrams: From Phenomenological Interfacial Thermodynamic Models to Atomistic Simulations

Development of Molecular Dynamics Methods for the Thermal Characterization of Materials

DFT Calculations on Carbon Materials for Gas Monitoring and Organic Pollutants Degradation

Dispersion Corrected Density Functional Theory Study of β-PVDF/Ionic Liquid Complexes

Droplet Spreading on a Surface Exhibiting Solid-liquid Interfacial Premelting

Effect of Pre-existing Defects in the Parent FCC Phase on the Martensitic Transformation in Pure Fe: A Molecular Dynamics Study

Effect of Precipitation on Grain Boundary Diffusion in Al-based Alloy

Finite Temperature Properties of NiTi from First Principles Simulations: Structure, Mechanics, and Thermodynamics

First-principles-based Novel Materials Design for Pb-free Perovskite Solar Cell

First-principles Computation Design of CoPt and FePt Nanoparticles with Desired Magnetic Properties through Tailoring Surface Segregation

First-principles Investigation of Thermodynamics and Precipitation Kinetics in Al-Sc Alloys

First-principles Investigation of Vanadium Segregation at (111) Twins in MgAl2O4-spinel

First-principles Study of Co3W Antiphase Boundaries with Al Impurities

First-principles Study of Dislocations in BCC Fe

First Principles Modeling of Non-basal Deformation Modes in Mg-Y Alloys

First Principles Molecular Dynamics Study for Oxidation on Ti Surface at Elevated Temperature

Formation of Arsenene p-n Junctions via Organic Molecular Adsorption

Formation of Fivefold Twins during Rapid Solidification of Aluminum, and Twinning/Detwinning in Solidified Aluminum by Tensile Deformation

Friction and Adsorption at Nanoscale: The Effect of Metallic and Nonmetallic Properties

High-throughput Computational Studies of Structural, Electrical, Phonon and Thermal Properties of Two-dimensional Materials

Ideal Strength and Ductility in Metals from Second- and Third-order Elastic Constants

Improvement of Energy Models for Magnetic Alloys and Nanoalloys

Impurity Segregation in Copper: Theory vs. Experiment

In-plane Characterization of Structural and Thermodynamic Properties for the Steps at Faceted Chemically Heterogeneous Solid/Liquid Interfaces

In Situ Nanomechanics: Integrating Atomistic Modeling and In Situ Experiment

Insights into the Effect of Zr on O-contaminated MoSi2 Grain Boundaries from Density Functional Theory Calculations

Interface Design for Carbide and Nitride Precipitates in Ferritic and Austenitic Steels: First-principles Approach

Interfacial Structures and Energetics of the Strengthening Precipitate Phase in Creep-resistant Mg-Nd-based Alloys

Large Scale Atomistic Simulations of the Interaction of Glide Dislocations with Grain Boundaries in FCC Bipillars

Lattice Dynamics and Thermal Transport in Part-crystalline Part-liquid Materials through Molecular Dynamics Simulations

Mass and Heat Transport in Ternary Liquid Alloys

Materials Design from Functional Molecule-metal Interface

Mobility of Small Point Defect Clusters and Prismatic Dislocation Loops

Modeling Segregation at Stacking Faults Using Cluster-assisted Statistical Mechanics

Modelling Structural Materials in Realistic Environments by Ab Initio Thermodynamics

Molecular Dynamics Approach to Solidification Microstructure

Monte Carlo Simulation for i-s Clustering in Iron Based on the First-principles Calculation

Non-equilibrium Simulations of 4H Silicon Carbide.

On the Behavior of Liquid Ga Precipitates in Solid Al

On the Deformation Mechanisms and Scaling Law of Three-dimensional Nanoporous Metals

Optimizing Processing Parameter in Laser Sintering Process by Molecular Dynamics Simulation

Pair Correlations in Metal Nanocrystals

Peak Intrinsic Thermal Conductivity in Non-metallic Solids and New Interpretation of Experimental Data for Argon

Phase Stability and Chemical Composition of Nanoprecipitates: A First Principles Study for the Example of Kappa Carbides

Phase Stability and Martensitic Transitions in NiTi from First Principles Simulations

Predicting the Electronic Structure of CeO2 Grain Boundaries for Comparison with Atomic Resolution EELS

Properties of Liquid TiAl Alloys from Classical MD Simulation and Comparison to Electrostatic Levitation (ESL) Experiments

Protein Dynamics under Nanoconfinement and its Contribution to the Toughness of Nacre

Quantum-continuum Simulations of Solid-liquid Interfaces under Electrochemical Conditions

Quantum Mechanical Simulations of MgO//Mg Interfacial Stability

Shape-selective Growth of Nanoscale Materials: Insights from Atomistic Simulations

Simulation of Close Defect Pair Recombination in Beryllium

Simulation of Solidification/Devitrification in Ni-Nb Alloys

Simulation on the Effects of Glass-glass Interfaces on the Plastic Deformation of Nano-glasses

Stability and Effects of Substitutional Elements in NdFe12-based Compounds

Sub-lattice Parallel Trajectory Splicing: Accelerated Molecular Dynamics for the Exascale

Suppression of Martensitic Transitions in NiTi Shape Memory Alloys from Ab Initio Simulations: The Role of Compound Twins

The Adhesion Force in Nano-contact during Approaching and Retrieving Processes

The Effect of Chemical Doping on the Lithiation Processes of the Crystalline Si Anode: A First-principles Study

The Kinetic Mechanism Underlying the Solid-state Precipitation of Core-shell Particle in Al-Zr-Er Alloy

Theoretical Investigation of Ag-Li-Sb System as the Anode Materials for Lithium-ion Batteries

Thermal Transport in Ni-containing FCC Concentrated Solid Solutions from First Principles

Thermally Activated Solute-drag Strengthening by Interstitial Impurities in BCC Cr

Thermodynamics of Pb-Sn System in Molecular Dynamics Simulations

Thermoelectric Model of High ZT Nanoengineered Bulk Silicon for High Temperature Applications

TiO2 in Biomass Conversion: Why Catalyst Reduction Helps

Topological Nodal Lines in Metals

Tribological Properties of Carbon Nanotube Reinforced Natural Rubber Composites: Molecular Dynamics Study

Twinning and Phase Transformation in Single Crystal Ti Subjected to Multiaxial Loading Situations: Comparison of Interatomic Potentials

Understanding Defect Tolerance and Grain Boundary Effect on Mechanical Properties of Nano-twinned Yttria-stabilized Tetragonal Zirconia

Understanding the Effect of Solid-solution on Mg Alloys’ High Plastic Anisotropy

Questions about ProgramMaster? Contact programming@programmaster.org