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About this Symposium
Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
Sponsorship Chinese Society for Metals
Organizer(s) Dallas R Trinkle, University of Illinois, Urbana-Champaign
Panthea Sepehrband, Santa Clara University
Ting Zhu, Georgia Institute of Technology
Xing-Qiu Chen, Institute of Metal Research, Chinease Academy of Sciences
Qing Jiang, Jilin University
Zi-Kui Liu, The Pennsylvania State University
Alan A. Luo, The Ohio State University
Scope This symposium will focus on simulation approaches, tools, and materials properties at the atomistic scale and will include the presentations on state-of-the-art capabilities, challenges, and future directions. Predictions of properties at both zero Kelvin and finite temperatures are of interest.

Specific topic areas for abstract submissions include (but are not limited to):

Density functional theory (DFT) for strongly correlated systems
Recent advances in quantum/classic molecular dynamics simulations
Electronic and magnetic properties from first-principle calculations
Properties at finite temperatures from first-principle calculations
Defects in materials
Interface structure and properties
Molecular dynamics simulations

This symposium is a part of the 2nd International Conference on Computational Design and Simulation of Materials.
Abstracts Due 07/16/2017
Proceedings Plan Planned: Supplemental Proceedings volume

Atomic Structure and Electronic Properties of Hybrid Halide Perovskite Surface for Photovoltaic Applications
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
An Implementation for Mass and Heat Diffusion in Atomic Systems
Atomic Diffusion and Its Effect on Creep Resistance of High Temperature Titanium Alloys
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 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

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