Decompose the electron and phonon thermal transport of intermetallic compounds NiAl and Ni3Al by first-principles calculations. (February 2018)

• Record Type: Journal Article
• Authors: Tong, Zhen; Bao, Hua
• Is Part Of: International journal of heat and mass transfer. Volume 117(2018)
• Page Start: 972
• Page End: 977
• Publication Date: 2018-02
• Subjects: First-principles -- Electron-phonon coupling -- Scattering rate -- Phonon thermal conductivity -- Electron thermal conductivity; Heat -- Transmission -- Periodicals; Mass transfer -- Periodicals; Chaleur -- Transmission -- Périodiques; Transfert de masse -- Périodiques; Electronic journals; 621.4022
• DOI: 10.1016/j.ijheatmasstransfer.2017.10.069
• Languages: English
• ISSNs: 0017-9310

Abstract

Highlights: Phonon and electron thermal conductivity of NiAl and Ni3 Al was calculated. Electron-phonon coupling has a strong effect on the phonon thermal conductivity of NiAl and Ni3 Al. Phonon thermal conduction plays an important role on the thermal transport of NiAl and Ni3 Al. Abstract: In order to develop a better understanding of the thermal conduction of the intermetallic compounds NiAl and Ni3 Al, detailed electron-phonon scattering was investigated by first-principles calculations. The phonon thermal conductivity of NiAl and Ni3 Al was calculated by considering phonon-phonon and electron-phonon scatterings. It is found that electron-phonon coupling has a strong effect on the phonon thermal conductivity. At a temperature of 100 K, the electron-phonon coupling will induce 55% and 75% reduction in phonon thermal conductivity of NiAl and Ni3 Al, respectively. Such an effect decreases with increasing temperature. The electron thermal conductivity was also predicted by considering electron-phonon scattering. We find that though the electrons dominate the thermal transport in NiAl and Ni3 Al at high temperatures, the phonons have significant contribution to the total thermal conductivity in the sub-room temperature range. Moreover, we find that at room temperature phonons with mean free paths between 1 and 100 nm are the dominant contributors to the thermal conductivity, while the mean free paths of dominant electrons are 1–20 nm.