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Related Concept Videos

Metallic Solids02:37

Metallic Solids

19.0K
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
19.0K
Phase Transitions02:31

Phase Transitions

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Whether solid, liquid, or gas, a substance's state depends on the order and arrangement of its particles (atoms, molecules, or ions). Particles in the solid pack closely together, generally in a pattern. The particles vibrate about their fixed positions but do not move or squeeze past their neighbors. In liquids, although the particles are closely spaced, they are randomly arranged. The position of the particles are not fixed—that is, they are free to move past their neighbors to...
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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

28.0K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
28.0K
Phase Diagram01:19

Phase Diagram

6.1K
The phase of a given substance depends on the pressure and temperature. Thus, plots of pressure versus temperature showing the phase in each region provide considerable insights into the thermal properties of substances. Such plots are known as phase diagrams. For instance, in the phase diagram for water (Figure 1), the solid curve boundaries between the phases indicate phase transitions (i.e., temperatures and pressures at which the phases coexist).
6.1K
Phase Diagrams02:39

Phase Diagrams

44.2K
A phase diagram combines plots of pressure versus temperature for the liquid-gas, solid-liquid, and solid-gas phase-transition equilibria of a substance. These diagrams indicate the physical states that exist under specific conditions of pressure and temperature and also provide the pressure dependence of the phase-transition temperatures (melting points, sublimation points, boiling points). Regions or areas labeled solid, liquid, and gas represent single phases, while lines or curves represent...
44.2K
States of Matter and Phase Changes00:59

States of Matter and Phase Changes

1.3K
The internal energy of a substance—the total kinetic energy of all its molecules and the potential energy of their associated forces—depends on the strength of the intermolecular forces in the condensed phases and the pressure exerted on the substance. The internal energy of a substance is the highest in the gaseous state, the lowest in the solid state, and intermediate in the liquid state. Phase transitions are caused by changes in physical conditions, such as temperature and...
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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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Atomic Interaction-Based Prediction of Phase Formations in High-Entropy Alloys.

Md Tohidul Islam1, Stephen A Giles2, Debasis Sengupta2

  • 1Department of Materials Design and Innovation, University at Buffalo, Buffalo, New York 14260, United States.

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Summary

Predicting phases in high-entropy alloys (HEAs) is challenging. This study uses atomic interaction features from DFT calculations, offering a novel, interpretable approach for phase prediction in HEAs.

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Alloy Design

Background:

  • High-entropy alloys (HEAs) exhibit exceptional mechanical properties, crucial for advanced applications.
  • Alloy properties are critically dependent on their phase composition, making phase prediction essential.
  • The vast compositional space of HEAs complicates traditional phase prediction methods.

Purpose of the Study:

  • To develop a novel, interpretable model for predicting phase formation in high-entropy alloys.
  • To explore the utility of DFT-calculated atomic interaction features for phase prediction.
  • To offer insights into the atomic-scale factors governing single-phase solid solution (SS) versus multiphase microstructures.

Main Methods:

  • Utilized Density Functional Theory (DFT) to calculate pairwise interactions between constituent elements.
  • Derived features from DFT-calculated bonding and structural information.
  • Developed a predictive model based on these atomic interaction features.

Main Results:

  • Achieved predictive accuracy comparable to existing data-driven models for HEA phase formation.
  • The developed model demonstrates improved interpretability compared to traditional methods.
  • Analysis of feature contributions revealed key atomic interactions influencing phase stability.

Conclusions:

  • Atomic interaction features derived from DFT provide a powerful and interpretable basis for HEA phase prediction.
  • This approach offers a new perspective on understanding phase stability in complex alloys.
  • The findings facilitate more rational design of HEAs with desired microstructures and properties.