Ab-initio study on physical properties of intermetallic LiPb compound

Autor:	İlknur Kars Durukan, Yasemin Oztekin Ciftci
Jazyk:	angličtina
Rok vydání:	2021
Předmět:	Work (thermodynamics) Materials science General Computer Science Band gap Intermetallic Ab initio Thermodynamics Theoretical Computer Science Metal Vibration Volume (thermodynamics) Modeling and Simulation visual_art visual_art.visual_art_medium Ground state
Popis:	© 2021 Elsevier B.V.In our work, some theoretical calculations of LiPb compound in B2 structure have been analyzed using Vienna ab initio simulation package (VASP). The ground state properties are revealed by fitting the calculated total energy-atomic volume to the Murnaghan equation. The studied compound is stable both thermodynamically and dynamically due to the formation of energy and its positive vibration frequencies. This compound shows ductile and soft property from calculated second-order elastic constants. By evaluating the electronic properties, the absence of band gap highlighted the metallic property of the compound. Finally the effects of pressure and temperature on thermodynamic properties were explained in detail.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::69f62ee378cb221c5800d8d82b0c5df0 https://avesis.gazi.edu.tr/publication/details/b870e1e2-2502-4f71-a558-f157aab3fb2f/oai Zobrazit plný text záznamu