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Revisiting the SGTE lattice stability of bcc aluminum AITranslate

Axel van de Walle; Sayan Samanta; Chiraag Nataraj; Siya Zhu; Hantong Chen; Helena Liu; Raymundo Arroyave;
Brown University; Brown University; Brown University; Brown University; Brown University; Brown University; Texas A&M University
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Publisher: Elsevier
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Abstract AITranslate

The CALPHAD framework rests on the ability to assign well-defined free energies to all phases, including mechanically unstable ones. Given the experimental difficulties associated with the latter, researchers have turned to computational methods to obtain a theoretically justified definition of the free energy of mechanically unstable phases. Recently, a method called “inflection detection” has been shown to yield free energies that are broadly consistent with the current SGTE (Scientific Group Thermodata Europe) standard for pure elements, which were obtained through an extrapolation of stable solid solutions free energies towards unstable end members. Despite this general agreement, apparent failures for a few elements stand out, notably for the bcc–fcc enthalpy difference for the common element Al. Here we revisit the definition of the bcc Al enthalpy and show that a careful CALPHAD-based analysis of enthalpy trends in five different mechanically stable binary solid solutions in fact does agree very well with the inflection-detection approach. Graphical abstract Download : Download high-res image (94KB) Download : Download full-size image

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DOI：https://doi.org/10.1016/j.calphad.2023.102628

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Citation Information:

The CALPHAD framework rests on the ability to assign well-defined free energies to all phases, including mechanically unstable ones. Given the experimental difficulties associated with the latter, researchers have turned to computational methods to obtain a theoretically justified definition of the free energy of mechanically unstable phases. Recently, a method called “inflection detection” has been shown to yield free energies that are broadly consistent with the current SGTE (Scientific Group Thermodata Europe) standard for pure elements, which were obtained through an extrapolation of stable solid solutions free energies towards unstable end members. Despite this general agreement, apparent failures for a few elements stand out, notably for the bcc–fcc enthalpy difference for the common element Al. Here we revisit the definition of the bcc Al enthalpy and show that a careful CALPHAD-based analysis of enthalpy trends in five different mechanically stable binary solid solutions in fact does agree very well with the inflection-detection approach. Graphical abstract Download : Download high-res image (94KB) Download : Download full-size image

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GB/T 7714-2015 [1] Axel van de Walle, Sayan Samanta, Chiraag Nataraj, et al. Calphad, 2023(83). DOI:10.1016/j.calphad.2023.102628.
MLA [1] Axel van de Walle, et al., Calphad, no. 83, 2023, https://doi.org/10.1016/j.calphad.2023.102628.
APA [1] Axel van de Walle, Sayan Samanta, Chiraag Nataraj, Siya Zhu, Hantong Chen, Helena Liu, & Raymundo Arroyave. (2023). Calphad(83). https://doi.org/10.1016/j.calphad.2023.102628
IEEE [1] Axel van de Walle, Sayan Samanta, Chiraag Nataraj, Siya Zhu, Hantong Chen, Helena Liu, and Raymundo Arroyave, Calphad, no. 83, 2023, doi: 10.1016/j.calphad.2023.102628.