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Meeting MS&T24: Materials Science & Technology
Symposium Understanding High Entropy Materials via Data Science and Computational Approaches
Presentation Title Lattice Correspondence Analyses of Phase Transformations in a High Entropy Alloy
Author(s) Yuyang Wang, Bin li
On-Site Speaker (Planned) Yuyang Wang
Abstract Scope Due to the very low stacking fault energy, FCC HEA can readily be transformed into HCP. Such a transformation can also occur with an intermediate BCC phase. In this work, we conduct atomistic simulation on phase transformations in equiatomic-ratio HEA during deformation and analyze the mechanisms for these transformations. Our simulation results reveal a sequential phase transformation from FCC to a transitory BCC phase, and finally to an HCP phase. Lattice transformations are carefully analyzed based on the simulation results. We find that, during FCC → BCC transformation, the orientation relationships satisfy the well-known Kurdjumov-Sachs (K-S), Nishiyama-Wasserman (N-W), and Pitch orientation relationships, and the lattice correspondence is exactly the Bain mechanism. We also find that the BCC → HCP transformation is achieved purely by atomic shuffling in the {110}BCC planes, resulting in the formation of two HCP variants. These new HCP variants exhibit a natural {10-12} twin relationship.

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A First Principles High Throughput Screening Method for Corrosion Resistant High Entropy Materials
Analyzing, Understanding, and Guided Design of Solid Disordering by the Density of Atomistic States (DOAS)
Characterization of Thermal Sprayed Ultrahard Coatings for Stamping Die Surfaces from Refractory High Entropy Alloys Designed Using DFT Calculations
Contributions to Diffusion in Complex Materials Quantified with Machine Learning
Design Metastability in High-Entropy Alloys by Tailoring Unstable Fault Energies
Electronic-Structure-Guided Tailoring of Refractory High-Entropy Alloys for Extreme Environment
Electronic Descriptors for Dislocation Deformation Behavior and Intrinsic Ductility in bcc High-Entropy Alloys
Entropy for Energy: High-Entropy Materials for Energy Applications
Factors Affecting Calculated Properties of RHEAs Using Density Functional Theory
Grain Boundary Segregation-Driven Elemental Patterning Amplifies Chemical Short-Range Order in NiCoCr
Lattice Correspondence Analyses of Phase Transformations in a High Entropy Alloy
Machine Learning Design of Additively Manufacturable Tungsten-Based Refractory Multi Principle Element Alloys with Enhanced Strength at Extreme Temperatures
Modeling Distribution of Unstable Stacking Fault Energy in bcc Refractory High-Entropy Alloys and its Implication to Ductility Assessment
Predicting Intrinsic Ductility of Refractory High Entropy Alloys
Predictive Screening of Phase Stability in High-Entropy Borides
Screening High-Entropy Oxide Compositions Using Machine Learned Interatomic Potential
Spinel-Structured Precipitate Morphology in High-Entropy Mg0.2Ni0.2Co0.2Cu0.2Zn0.2O Epitaxial Films: Thermodynamic and Phase-Field Investigations
ULTERA: A Data Ecosystem for High Entropy Materials (HEMs)
Using Materials Informatics to Quantify Complex Correlations Linking Structure, Properties and Processing in High-Entropy Alloys
Utilizing Atomistic Calculations for Processing High-Value Magnetic Material Derived from FeNiMoW

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