5 papers
Local lattice dynamics of hcp zinc from EXAFS and machine-learning interatomic potentials
Vitalijs Dimitrijevs, Pjotrs Žguns, Inga Pudza +2
The lattice dynamics of hexagonal close-packed (hcp) zinc, a prototypical anisotropic metal, is studied using temperature-dependent Zn K-edge extended X-ray absorption fine structu…
Synergistic enhancement of Bi2Te3 Sb2Te3 PMMA thermoelectric generators via dithiol assisted conductivity and FEM based geometry optimization
Bejan Hamawandi, Jose F. Serrano Claumarchirant, Adem B. Ergul +6
In recent decades, thermoelectric (TE) materials have proven to be a complementary source of renewable energy, as they can directly convert waste heat into electrical energy. Energ…
Benchmarking CHGNet Universal Machine Learning Interatomic Potential Against DFT and EXAFS: Case of Layered WS2 and MoS2
Pjotrs Žguns, Inga Pudza, Alexei Kuzmin
Universal machine learning interatomic potentials (uMLIPs) deliver near ab initio accuracy in energy and force calculations at low computational cost, making them invaluable for ma…
Scalable solution chemical synthesis and comprehensive analysis of Bi2Te3 and Sb2Te3
Bejan Hamawandi, Parva Parsa, Inga Pudza +7
Thermoelectric (TE) materials can directly convert heat into electrical energy. However, they sustain costly production procedures and batch-to-batch performance variations. Theref…
The use of the correlated Debye model for EXAFS-based thermometry in bcc and fcc metals
Alexei Kuzmin, Vitalijs Dimitrijevs, Inga Pudza +1
Extended X-ray absorption fine structure (EXAFS) spectra are sensitive to thermal disorder and are often used to probe local lattice dynamics. Variations in interatomic distances i…