Shapes of phases in isothermal phase diagrams: what is wrong with the Thermo-Calc logo

Adekoya, Adetoye Henry; Anand, Shashwat; Snyder, G. Jeffrey

doi:10.1039/d3mh00195d

Mater. Horiz.

2023

DOI: 10.1039/d3mh00195d

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Shapes of phases in isothermal phase diagrams: what is wrong with the Thermo-Calc logo

Adetoye Henry Adekoya

Shashwat Anand

G. Jeffrey Snyder

Abstract: The solubility of defects is essential to control the mechanical, electrical, and thermal properties of engineering materials. The concentration of defects can be visualized on a phase diagram as providing...

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2024

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Modeling Charged Defects Using the Defect Energy Formalism With a Charge Sublattice Within a CALPHAD Framework

Adekoya,

Snyder

2024

Adv Funct Materials

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The non‐stoichiometry of material compounds significantly influences their functional properties. In semiconductors, point defects determine whether a material is n‐type or p‐type and the concentration of charge carriers. Even in structural alloys and ion conductors used in batteries and fuel cells, non‐stoichiometry and dilute defects play an integral role in their function. The design of metal alloys has advanced rapidly with the aid of thermodynamic modeling using calculation of phase diagrams (CALPHAD) to predict the phases produced during different processing conditions. While thermodynamic modeling has been done previously by fitting experimental data, the advent of first‐principle techniques has enabled the computational prediction of material properties. The defect energy formalism (DEF) is described for modeling charged and uncharged defects in compounds, showing that it accurately predicts non‐stoichiometry using density functional theory (DFT), without fitting experiments. The model reproduces the expected defect and free‐charge carrier concentrations using the statistical mechanics approach commonly used in most DFT defect studies. Finally, the model is used to accurately predict the single‐phase region of PbTe with no fitting to measured defect concentrations. This method can revolutionize materials development of insulators, semiconductors, and even metals by allowing rapid DFT calculations to replace laborious experiments when dilute defects are involved.

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Modeling Charged Defects Using the Defect Energy Formalism With a Charge Sublattice Within a CALPHAD Framework

Adekoya,

Snyder

2024

Adv Funct Materials

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show abstract

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Shapes of phases in isothermal phase diagrams: what is wrong with the Thermo-Calc logo

Abstract: The solubility of defects is essential to control the mechanical, electrical, and thermal properties of engineering materials. The concentration of defects can be visualized on a phase diagram as providing...

Cited by 1 publication

References 45 publications

Modeling Charged Defects Using the Defect Energy Formalism With a Charge Sublattice Within a CALPHAD Framework

Modeling Charged Defects Using the Defect Energy Formalism With a Charge Sublattice Within a CALPHAD Framework

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