A First-principles analysis of Structural, Electronic, Elastic, and vacant properties of BCC, FCC and HCP tungsten at different electronic temperatures

Abstract

Since tungsten (W) was considered as the most promising plasma facing materials (PFMs) in fusion reactors, there has been extensive research on the physical performance of W-PFMs. It is found that under the extreme conditions in a fusion reactor, W-PFMs should be in a nonequilibrium state of high electronic temperature and low ionic temperature. This leads to the possibility of non-thermal phase transitions, where the crystal structure of the tungsten material may change from body-centered cubic (bcc) phase to hexagonal close-packed (hcp) phase or face-centered cubic (fcc) phase. Consequently, it is necessary to investigate the relevant physical properties of hcp-W and fcc-W under the electron-excited state. In this work, the fundamental physical properties, including atomic structures, electronic structures, elastic constants, and vacancy formation energies, of bcc-W, hcp-W and fcc-W, were theoretically calculated at various electronic temperatures. The mechanical stability of these three phases was also systematically analyzed under varying electronic temperatures. The results of this research are expected to provide a certain guidance in the optimization of W-PFMs in future fusion reactors.

Keywords

• hcp-W
• fcc-W
• bcc-W
• The first-principles calculations