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Entropy02:39

Entropy

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Salt particles that have dissolved in water never spontaneously come back together in solution to reform solid particles. Moreover, a gas that has expanded in a vacuum remains dispersed and never spontaneously reassembles. The unidirectional nature of these phenomena is the result of a thermodynamic state function called entropy (S). Entropy is the measure of the extent to which the energy is dispersed throughout a system, or in other words, it is proportional to the degree of disorder of a...
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The first law of thermodynamics is quantitatively formulated via an equation relating the internal energy of a system, the heat exchanged by it, and the work done on it. A quantitative formulation of the second law of thermodynamics leads to defining a state function, the entropy.
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The process of surrounding a solute with solvent is called solvation. It involves evenly distributing the solute within the solvent. The rule of thumb for determining a solvent for a given compound is that like dissolves like. A good solvent has molecular characteristics similar to those of the compound to be dissolved. For example, polar solutions dissolve polar solutes, and apolar solvents dissolve apolar solutes. A polar solvent is a solvent that has a high dielectric constant (ϵ...
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Determination of Thermodynamic Properties of Alkaline Earth-liquid Metal Alloys Using the Electromotive Force Technique
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Predictive multiphase evolution in Al-containing high-entropy alloys.

L J Santodonato1,2, P K Liaw3, R R Unocic1

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|October 31, 2018
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Summary
This summary is machine-generated.

Predicting phases in high-entropy alloys (HEAs) is challenging. This study uses first-principles calculations and a Monte Carlo technique to predict phase evolution in aluminum-containing HEAs, guiding future alloy development.

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Alloy Design

Background:

  • Predicting phase formation in high-entropy alloys (HEAs) remains a significant challenge, with current capabilities often relying on established material thermodynamics.
  • Understanding the temperature- and composition-dependent phase evolution is crucial for designing HEAs with desired microstructures, especially for aluminum-containing systems.

Purpose of the Study:

  • To demonstrate the utility of high-throughput first-principles calculations for predicting phase evolution in high-entropy alloys.
  • To develop a generalizable computational approach for exploring potential phase evolution in HEAs, particularly in aluminum-containing alloys, where experimental data may be limited.

Main Methods:

  • Utilizing high-throughput first-principles calculations to derive parameters for a simplified thermodynamic model.
  • Applying a high-throughput Monte Carlo technique to simulate temperature- and composition-dependent phase evolution.
  • Validating computational predictions with experimental techniques such as neutron scattering, in situ microscopy, and calorimetry.

Main Results:

  • The developed model successfully reproduces key features of aluminum-containing phases in HEAs.
  • The high-throughput Monte Carlo technique accurately captures both qualitative and quantitative aspects of intermetallic phase formation and microstructure evolution at lower temperatures.
  • The approach demonstrates a generalizable method for predicting phase behavior in HEAs with limited experimental data.

Conclusions:

  • First-principles calculations combined with a simplified model offer a powerful tool for predicting phase evolution in high-entropy alloys.
  • This computational approach can guide the development of novel HEAs, including ordered multi-phase alloys, for structural applications.
  • The study provides a valuable and accessible method for accelerating HEA research and development.