Thermoelectric Response of Binary Liquid Alloys under Segregation Conditions: A First-Principles Approach
Year: 2026
Type: article
Abstract: Binary liquid alloys exhibit complex thermoelectric behavior arising from compositional disorder, atomic-scale fluctuations, interatomic interactions, and segregation phenomena. This study develops a comprehensive first-principles theoretical framework to investigate the thermoelectric response—particularly the Seebeck coefficient—under segregation conditions. By integrating Boltzmann transport theory with thermodynamic modeling of phase separation, analytical expressions are derived that relate thermopower to the electronic density of states and temperature-dependent chemical potential gradients. The effects of segregation are incorporated through Gibbs free energy minimization and composition-dependent scattering mechanisms, capturing the influence of interaction parameters on transport behavior. Numerical simulations for representative alloy systems, namely Cu–Bi and Pb–Sn, reveal strong nonlinearity in composition dependence, significant temperature sensitivity, and composition-driven sign reversal of the Seebeck coefficient. The results demonstrate that segregation-induced modifications in electronic structure and carrier scattering play a crucial role in determining thermoelectric performance. These findings provide important insights for the design and optimization of liquid-based thermoelectric materials, with potential applications in liquid metal batteries, high-temperature energy conversion systems, and metallurgical processes.
Author: Anuj Anand
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
OpenAlex ID: W7167045340