LightMAT 2023
Lecture
21.06.2023
CALPHAD modelling of electrical and thermal transport properties in aluminum-based and magnesium-based alloys
HC

Dr. Hailin Chen

Thermo-Calc Software AB

Chen, H. (Speaker)¹; Chen, Q.¹
¹Thermo-Calc Software AB, Solna (Sweden)
Vorschau
18 Min. Untertitel (CC)

We present a modelling approach for electrical resistivity (ELRS) and conductivity (ELCD), and thermal resistivity (THRS), conductivity (THCD) and diffusivity (THDF) of metals and alloys. ELRS and THCD are directly modelled, while the other quantities are treated as being dependent and can be derived from the two. Modelling and extrapolation of the temperature dependence for unaries, compounds and endmembers are usually first performed with theoretical models, while the final parameters are expressed as polynomials. A typical (semi-)theoretical model used for pre-fitting is based on the Matthiessen’s Rule and consists of residual resistivity, and electron-phonon resistivity, which is described with the Bloch-Grüneisen equation [1], as well as spin disordering resistivity. Empirical corrections can be made to the fitting model if other types of scatterings need to be considered. Electronic THCD dominates in metals and alloys and can often be derived from ELRS, or vice versa, with the Wiedeman-Franz law, which is valid only for elastic scatterings but can be moderately extended with corrections [2]. Lattice THCD can be estimated with the Slack model or the simplified Callaway’s model [3]. Descriptions of total THCD are modelled independently of ELRS. In the CALPHAD spirit, Redlich-Kister expression is used to extrapolate ELRS and THRS of unaries into binary and higher-order systems for each phase. Interaction parameters are assessed or estimated for all the binary combinations of liquid, Fcc_A1, Bcc_A2 and Hcp_A3. Models are proposed for treating the mixing of individual phases, so as to predict electrical and thermal transport properties of alloys which consist of more than one phase. Scripts are also developed for predicting such properties for heterogeneous alloys, for instance as-cast alloys. This approach has been employed to the modeling of such properties in our major commercial databases and their applications, as demonstrated with TCAL8 and TCMG6.

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