Research Topic
Multiscale atomistic modeling of thermal and thermoelectric transport in materials and interfaces.
Supervisor
- Professor Hongbin Zhang (Technical University Darmstadt)
Thesis Abstract
Multiscale Atomistic Modeling of Thermal and Thermoelectric Transport in Bulk Materials and Heterogeneous Interfaces
This thesis develops a multiscale framework for thermal and thermoelectric transport by combining density functional theory, phonon transport theory, molecular dynamics, and machine-learning interatomic potentials. Applications to Sr₃XN, W₂TMB₂, and Al₂O₃–GaN demonstrate the importance of higher-order anharmonicity, four-phonon scattering, microstructural defects, and interfacial bonding. The results show that accurate thermal-transport prediction requires going beyond conventional three-phonon models, while machine-learning potentials enable realistic large-scale simulations with near-first-principles accuracy.
Publications
- Strong quartic anharmonicity and thermoelectric performance in antiperovskite Sr₃XN (X = P, As, Sb, and Bi).* Frontiers of Physics, 2026, 21(6): 064203.
- Thermal Transport Properties of W₂TMB₂ Solid Solutions (TM = Fe, Co, Ni).* Zeitschrift für anorganische und allgemeine Chemie, 2026, 652(3): e202500186.
- Anharmonicity Driven by Vacancy Ordering Unlocks High-performance Thermoelectric Conversion in Defective Chalcopyrites II-III₂-VI₄.* Chinese Physics Letters, 2026.
- Hierarchical characterization of thermoelectric performance in copper-based chalcogenide CsCu₃S₂: Unveiling the role of anharmonic lattice dynamics.* Materials Today Physics, 2024, 46: 101517.
- Strong anharmonicity and medium-temperature thermoelectric efficiency in antiperovskite Ca₃XN (X = P, As, Sb, Bi) compounds.* Journal of Materials Chemistry A, 2024, 12(30): 19567–19579.
- Ultralow glassy thermal conductivity and controllable, promising thermoelectric properties in crystalline o-CsCu₅S₃.* ACS Applied Materials & Interfaces, 2024, 16(16): 20597–20609.
- Role of atypical temperature-responsive lattice thermal transport on the thermoelectric properties of antiperovskites Mg₃XN (X = P, As, Sb, Bi).* Materials Today Physics, 2024, 41: 101340.
- Strain induced photonic topological insulator.* Physics Letters A, 2022, 447: 128299.
- Publications TU Biblio – TMM – TU Darmstadt
Conference Presentations
- DPG Spring Meeting 2022
- 1st NHR conference
- 2nd NHR conference