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Meeting 2014 TMS Annual Meeting & Exhibition
Symposium Computational Discovery of Novel Materials
Sponsorship TMS Structural Materials Division
TMS: Chemistry and Physics of Materials Committee
TMS/ASM: Computational Materials Science and Engineering Committee
Richard G. Hennig, Univ of Florida
Dallas R. Trinkle, University of Illinois Urbana Champaign
Scope Advances in theoretical understanding, algorithms and computational power are enabling computational tools to play an increasing role in materials discovery, development and optimization. For example, recently developed data mining techniques and genetic algorithms enable the “virtual synthesis” of novel materials, with their properties being predicted on a computer before ever being synthesized in a laboratory. This symposium will cover recent applications and methodological developments at the
frontier of computational materials discovery, ranging from quantum-level prediction to macro-scale property optimization. Of particular interest is computational and theoretical work that features a strong connection to experiment.
This symposium will include a session emphasizing atomistic computational methodologies that represent one of the key tools required for the success of the Materials Genome’s Initiative. Large-scale computations for complex materials, that are needed to guide and complement novel experiments, are only as reliable as the energy models they are based upon. This session will cover the development, testing, and applications of novel empirical energy models from atomistic potentials to coarse-grained approaches to machine-learning techniques. Of equal interest are ab-initio properties determinations to be used in the optimization and testing of such potentials, discussion of novel potential forms for prediction of chemical, mechanical and other properties and/or for describing compounds and alloys not currently available, and testing methodologies for determining the range of applicability of such potentials.

• First principles materials discovery
• Development of empirical and semi-empirical energy models
• Algorithm to search structure-composition design space
• Data mining techniques
• Innovations that improve accuracy and efficiency of computational materials design
Abstracts Due 07/15/2013
Proceedings Plan Planned: A print-only volume

Ab Initio-based Interatomic Potentials for Body-centered Cubic Refractory Metals
Ab Initio Calculations of the Optical Properties of Cubic CdS Single Crystal
Applications of the ReaxFF Force Field for Identifying Reactive Properties for Complex Materials and Interfaces
Assessing the Reliability of the "Base" of Multiscale Modeling: First-Principles Description of Van Der Waals Interactions in Materials
Atomistic Study of Microstructural Evolution during Eeformation
Bayesian Model Selection in Cluster Expansions
Comparison between MD and Hybrid FEM-MD Investigations of Early Stages of Nanoindentation.
Computational Design and Optimization of Graded Corrosion Coatings
Computational Design of Nanosegregated Pt Alloy Catalysts
Computational Discovery and Design of Novel Single-layer Materials for Energy Technologies and Electronic Applications
Development of Interatomic Potentials for Screw Dislocations in Iron and Tungsten Using Ab Initio Data
Discovery of Novel LPSO Strengthening Precipitates in Mg-based Alloys with High-throughput DFT
Efficient Generation of Accurate Li-Ge MEAM Potentials through Coupling to an Ab-initio Structure Prediction Algorithm
First-principles Design of Hydrogen Dissociation Catalysts Based on Isoelectronic Metal Solid Solutions
Free Energies of Novel Metal Oxides and Metal Oxide Surfaces at High Temperatures and Pressures Using Thermodynamics Informed by Density Functional Theory
High-throughput Calculations of Solute Effects on Bulk and Defect Properties in Rhenium Alloys
Novel Approach to Find Chemical Composition of Heat-resistant Nickel Superalloy, Designed for Naval Power Plants
Rare-earth Element Alternatives in Alloy Design: Contributions from First-principles Calculations
Solid-liquid Coexistence in Small Systems: A Statistical Method to Calculate Melting Temperatures
Structure Prediction from First Principles
Will the Real Material Please Stand Up?

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