Effect of the variation of the electronic density of states of zirconium and tungsten on their respective thermal conductivity evolution with temperature. (30th March 2015)

• Record Type: Journal Article
• Authors: Crocombette, Jean-Paul; Notargiacomo, Paul; Marinica, M-C
• Is Part Of: Journal of physics. Volume 27:Number 16(2015)
• Publication Date: 2015-03-30
• Subjects: thermal conductivity -- zirconium -- tungsten -- DFT calculations -- density of states; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/0953-8984/27/16/165501
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: The thermal conductivity of zirconium and tungsten above 500 K is calculated with atomistic simulations using a combination of empirical potentials molecular dynamics and density functional theory calculations. The thermal conductivity is calculated in the framework of Kubo–Greenwood theory. The obtained values are in quantitative agreement with experiments. The fact that the conductivity of Zr increases with temperature while that of tungsten is essentially constant is reproduced by the calculations. The evolution with temperature of the electronic density of states of these two pseudo-gap metals proves to explain the observed variations of the conductivity.