Temperature-dependent determination of electron heat capacity and electron-phonon coupling factor for Fe0.72Cr0.18Ni0.1

Winter, Jan; Sotrop, Jürgen; Borek, Stephan; Huber, Heinz P. und Minár, Jan (2016): Temperature-dependent determination of electron heat capacity and electron-phonon coupling factor for Fe0.72Cr0.18Ni0.1. In: Physical Review B, Bd. 93, Nr. 16, 165119

Abstract

A theoretical approach using ab initio calculations was applied to study the interaction of an ultrashort laser pulse with the metal alloy Fe0.72Cr0.18Ni0.1 (AISI 304). The electronic structure was simulated by taking into account the chemical and magnetic disorder of the alloy by the coherent potential approximation implemented in a fully relativistic Korringa-Kohn-Rostoker formalism in the framework of spin density functional theory. A self-consistent calculation of the electronic structure using the Matsubara technique in the paramagnetic state of Fe0.72Cr0.18Ni0.1 for finite temperatures was applied. Utilizing these predictions we determined the electron heat capacity and the electron-phonon coupling factor of Fe0.72Cr0.18Ni0.1 in dependence on the electron temperature for two-temperature model applications. Compared with pure Fe a maximum deviation of 5% for the electron heat capacity and 25% for the electron-phonon coupling factor was found.

• Dokumententyp: Zeitschriftenartikel
• Fakultät: Chemie und Pharmazie > Department Chemie
• Themengebiete: 500 Naturwissenschaften und Mathematik > 540 Chemie
• ISSN: 2469-9950
• Sprache: Englisch