@inproceedings{055b2f7adb094429b710ecba2d166e18,
title = "First principles study on ground state properties of UaL 2",
abstract = "Uranium di-aluminide (UAl2) has become the subject for numerous studies owing to the possible application as a fuel in the nuclear reactors due to its high uranium density (6.64 g-U/cm3) and high melting temperature (1860 K). Therefore, advancement of knowledge of its electronic structure and structural details are very important for the design of a future fuel. In this study, we perform systematic density functional theory (DFT) study on the electronic properties and the phonon structure of UAl2. Crystal structure and electronic structure have been evaluated by using first principles code Quantum ESPRESSO (QE). Phonon contribution to the total thermal conductivity is simulated with the aid of ShengBTE code. The force constants required as inputs for the ShengBTE code are evaluated using QE and Phonopy codes. This study confirms the structural stability of UAl2 and the dominant role of phonons in deciding thermal conductivity at the ground state.",
author = "Ranasinghe, \{J. I.\} and Linu Malakkal and Ericmoore Jossou and B. Szpunar and Szpunar, \{J. A.\}",
note = "Publisher Copyright: {\textcopyright} 2018 The Nuclear Future: Challenges and Innovaion - 38th Annual CNS Conference and 42nd CNS/CNA Student Conference. All rights reserved.; 38th Annual Conference of the Canadian Nuclear Society and 42nd Annual CNS/CNA Student Conference - The Nuclear Future: Challenges and Innovaion ; Conference date: 03-06-2018 Through 06-06-2018",
year = "2018",
language = "English",
series = "The Nuclear Future: Challenges and Innovaion - 38th Annual CNS Conference and 42nd CNS/CNA Student Conference",
publisher = "Canadian Nuclear Society",
booktitle = "The Nuclear Future",
}