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Electronic Descriptors for Vacancy Formation and Hydrogen Solution in Be-Rich Intermetallics

24 Pages Posted: 19 Jul 2022 Publication Status: Published

See all articles by Keisuke Mukai

Keisuke Mukai

Kyoto University - Institute of Advanced Energy

Ryuta Kasada

Tohoku University - Institute for Materials Research (IMR)

Jae-Hwan Kim

QST hospital (former NIRS Hospital) - Fusion Energy Research and Development Directorate

Masaru Nakamichi

QST hospital (former NIRS Hospital) - Fusion Energy Research and Development Directorate

Abstract

The use of an electronic descriptor is a high-throughput approach for predicting the chemical reactivities of various materials that has the potential to significantly facilitate the material design of Be intermetallic neutron multipliers for nuclear fusion applications. However, electronic descriptors for Be intermetallics with the desired properties, including radiation tolerance and reduced hydrogen retention, have been poorly understood. Herein, we perform first-principles calculations on 42 existing binary Be intermetallics to find an effective electronic descriptor. We demonstrate that the occupied Be p band center referenced with the Fermi level is a bulk descriptor, correlating with the Be vacancy formation energy; a positive and linear correlation with correlation factor R2 = 0.85 was observed for Be12X (X: transition metal). The upward shift in energy of the occupied Be p states with early or middle transition metals can reduce hydrogen solution energy, which could be attributed to the less filled anti-bonding state of interstitial hydrogen atom. It is confirmed that the bulk descriptor is an experimentally measurable scale, having the strong linearity (R2 = 0.97) with the calculated; therefore, it can accelerate the material development of beryllium intermetallic neutron multipliers.

Keywords: Band theory, defects, hydrogen solution, ab-initio calculations, nuclear fusion

Suggested Citation

Mukai, Keisuke and Kasada, Ryuta and Kim, Jae-Hwan and Nakamichi, Masaru, Electronic Descriptors for Vacancy Formation and Hydrogen Solution in Be-Rich Intermetallics. Available at SSRN: https://ssrn.com/abstract=4166665 or http://dx.doi.org/10.2139/ssrn.4166665

Keisuke Mukai (Contact Author)

Kyoto University - Institute of Advanced Energy ( email )

Ryuta Kasada

Tohoku University - Institute for Materials Research (IMR) ( email )

Jae-Hwan Kim

QST hospital (former NIRS Hospital) - Fusion Energy Research and Development Directorate ( email )

Masaru Nakamichi

QST hospital (former NIRS Hospital) - Fusion Energy Research and Development Directorate ( email )

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