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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
Presentation Title Improvement of Energy Models for Magnetic Alloys and Nanoalloys
Author(s) Christine Goyhenex, Mariem Sansa, Jacques René Eone II, Guy Tréglia, Bernard Legrand, Adnene Dhouib, Fabienne Ribeiro
On-Site Speaker (Planned) Christine Goyhenex
Abstract Scope Alloys and nanoalloys receive much attention because of their potential applications in various fields like metallurgy, catalysis, magnetism, optics and health. One main challenge is to model their structure and properties as accurately as possible in order to participate to the design of new materials with targeted properties. The development of multi-scale simulations easily accessible for users is a flourishing area, but, in the case of the atomistic scale, one still rely on classical semi-empirical potentials. Energy models would however deserve some improvements by getting closer to the electronic structure including for instance magnetism [1]. In this aim, we present here a methodology based on tight-binding formalism that takes into account for magnetism. This is illustrated in the case of CoPt and FeNi alloys, surfaces and nanoalloys. [1] C. Goyhenex et al., J. Phys. Cond. Matter, 27 (2015) 455503; C. Goyhenex, G. Tréglia, B. Legrand, Surf. Sci., 646 (2016) 261.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

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
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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
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 the Mechanism of Twinning in FCC Metals and Microtwinning in 2-phase Superalloys
Cluster Variation Method Applied to Phase Transformations
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
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
First-principles-based Novel Materials Design for Pb-free Perovskite Solar Cell
First-principles Investigation of Thermodynamics and Precipitation Kinetics in Al-Sc Alloys
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
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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
Interfacial Structures and Energetics of the Strengthening Precipitate Phase in Creep-resistant Mg-Nd-based Alloys
L-10: First-principles Investigation of Vanadium Segregation at (111) Twins in MgAl2O4-spinel
L-12: Insights into the Effect of Zr on O-contaminated MoSi2 Grain Boundaries from Density Functional Theory Calculations
L-13: Interface Design for Carbide and Nitride Precipitates in Ferritic and Austenitic Steels: First-principles Approach
L-15: On the Deformation Mechanisms and Scaling Law of Three-dimensional Nanoporous Metals
L-16: Optimizing Processing Parameter in Laser Sintering Process by Molecular Dynamics Simulation
L-17: Pair Correlations in Metal Nanocrystals
L-19: Predicting the Electronic Structure of CeO2 Grain Boundaries for Comparison with Atomic Resolution EELS
L-2: Atomic Structure and Electronic Properties of Hybrid Halide Perovskite Surface for Photovoltaic Applications
L-4: Atomistic Simulations of Carbon Diffusion and Segregation in α-Iron Grain Boundaries
L-6: Composition and Measurement Dependent Thermal Conductivity of Graphene Oxide
L-7: Deformation Studies of Pd-Pt Alloy Nanowire Using Molecular Dynamics Simulations
L-9: Effect of Precipitation on Grain Boundary Diffusion in Al-based Alloy
Lattice Dynamics and Thermal Transport in Part-crystalline Part-liquid Materials through Molecular Dynamics Simulations
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Monte Carlo Simulation for i-s Clustering in Iron Based on the First-principles Calculation
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Phase Stability and Martensitic Transitions in NiTi from First Principles Simulations
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The Kinetic Mechanism Underlying the Solid-state Precipitation of Core-shell Particle in Al-Zr-Er Alloy
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