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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Computational Materials Discovery and Optimization
Presentation Title Search for Rare-Earth Free Permanent Magnets in Fe and Co Based Compounds by Adaptive Genetic Algorithm
Author(s) Xin Zhao, Cai-Zhuang Wang, Balamurugan Balasubramanian, David Sellmyer, Manh Cuong Nguyen, Kai-Ming Ho
On-Site Speaker (Planned) Cai-Zhuang Wang
Abstract Scope New structures of FexCoyXz (X=Ti, Nb, C, N, S, Si) compounds are explored for rare-earth free permanent magnets. An adaptive genetic algorithm (AGA) for efficient crystal structure prediction and materials discovery has been developed. The AGA integrates fast structure exploration using auxiliary classical potentials with accurate energy evaluation using first-principles calculations in an iterative way, and can speed up the structure search process by at least 103 times and at the same time maintain the accuracy of first-principles calculations. Through crystal-structure predictions using adaptive genetic algorithm, new phases are found which have energies lower than those previously reported. Some structures exhibit large magnetic anisotropy energy, reaching as high as 3.18 MJ/m3 by first-principles calculations based on density functional theory. Our predictions provide useful insights into a promising system for discovery of new rare-earth free magnets by experiment. Work supported by NSF-DMR under award numbers DMREF: SusChEM 1436386 and 1436385.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Combined Experimental-computational Approach to Determining Nanoscale Structures
A Materials-informatics Approach for Finding New Hard-magnetic Phases
Computational Design of Fatigue-resistant NiTi-based Shape Memory Alloys
Computational Screening of Novel Two-dimensional Topological Insulators and Layer-dependent properties
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Design Concepts of Optimized MRI Magnet by COMSOL Multiphysics Simulation
Determination of Thermal Transport in Solids and Liquids by Non-equilibrium Molecular Dynamics Simulations
Dual Band Metamaterial Perfect Absorber Based on Mie Resonances
Economic Analysis of National Needs for Technology Infrastructure to Support the Materials Genome Initiative
Fabricating Optimized Crystallographic Textures through Heterogeneous Templated Grain Growth
First-principles Calculations on the Multiferroic Properties of Two-dimensional Oxides
First Principle Prediction of Magnetic Topological Phase in Thin Films of Bi2XY4 (X = Mn, Cr; Y = Se, Te)
High-throughput Investigation of the Electronic Properties of 2D and Bulk Materials in the MaterialsWeb Database
Holistic Computational Structure Screening of More than 12 000 Candidates for Solid Lithium-ion Conductor Materials
Improving the Ductility of Boron Carbide from Computational Design
Learning Grain Boundary Properties from Macroscopic and Microscopic Structural Descriptors
Light-metal Complex Hydrides: Computational Structure Prediction and Interaction with Functionalized Nanoporous Hosts
Machine Learning for Materials
Machine Learning for Prediction of Electronic Structures of Multi-component Alloys
Minimal Addition of Cerium for Stability of Critical Phases in Hard Magnetic AlNiCo Alloys: Combined Machine Learning and CALPHAD
Predicting Ferroelectric Properties from Microstructures with Deep Learning
Quantum-accurate Force Fields from Machine Learning of Large Materials Data
Reentrant Melting of Sodium, Magnesium and Aluminum and Possible Universal Trend
Search for Rare-Earth Free Permanent Magnets in Fe and Co Based Compounds by Adaptive Genetic Algorithm
Software Tools for High-throughput Materials Data Generation and Data Mining
Structure-property Linkages for Porous Membranes Using the Materials Knowledge Systems Framework
Tailoring Properties in Multi-component Alloys through Heuristic Optimization
The Use of Cluster Expansions to Predict the Structure and Properties of Catalysts

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