TY - JOUR
T1 - Novel approach to explore hydrogen trapping sites in aluminum
T2 - Integrating Muon spin relaxation with first-principles calculations
AU - Shimizu, Kazuyuki
AU - Nishimura, Katsuhiko
AU - Matsuda, Kenji
AU - Nunomura, Norio
AU - Namiki, Takahiro
AU - Tsuchiya, Taiki
AU - Akamaru, Satoshi
AU - Lee, Seungwon
AU - Tsuru, Tomohito
AU - Higemoto, Wataru
AU - Toda, Hiroyuki
N1 - Publisher Copyright:
© 2024
PY - 2024/12/18
Y1 - 2024/12/18
N2 - This paper provides a novel technique to explore hydrogen trapping in aluminum alloys by combining muon spin relaxation and first-principles calculations. Zero-field muon spin relaxation experiments were conducted on Al–Mn, Al–Cr, Al–Fe, and Al–Ni alloys, resulting in temperature-dependent variations of the dipole field widths (Δ) that elucidated four distinct peaks for the prepared alloys. Our first-principles calculations have clarified that atomic configurations of the muon trapping, which correspond to the Δ peaks below 200 K, are consistent with hydrogen trapping sites in proximity to a solute and solute-vacancy pair. However, significant deviations from this linear relationship were observed for the fourth Δ peaks above 200 K in Al–Mn, Al–Cr, Al–Fe, and Al–Ni alloys. This discrepancy can be interpreted by considering the disparate distribution functions of muon and hydrogen within the tetrahedral site, wherein two of the four Al atoms are substituted by the solute element and vacancy (solute-vacancy pair).
AB - This paper provides a novel technique to explore hydrogen trapping in aluminum alloys by combining muon spin relaxation and first-principles calculations. Zero-field muon spin relaxation experiments were conducted on Al–Mn, Al–Cr, Al–Fe, and Al–Ni alloys, resulting in temperature-dependent variations of the dipole field widths (Δ) that elucidated four distinct peaks for the prepared alloys. Our first-principles calculations have clarified that atomic configurations of the muon trapping, which correspond to the Δ peaks below 200 K, are consistent with hydrogen trapping sites in proximity to a solute and solute-vacancy pair. However, significant deviations from this linear relationship were observed for the fourth Δ peaks above 200 K in Al–Mn, Al–Cr, Al–Fe, and Al–Ni alloys. This discrepancy can be interpreted by considering the disparate distribution functions of muon and hydrogen within the tetrahedral site, wherein two of the four Al atoms are substituted by the solute element and vacancy (solute-vacancy pair).
KW - Aluminum alloys
KW - First-principles calculations
KW - Hydrogen
KW - Hydrogen trapping
KW - Muon spin relaxation
UR - http://www.scopus.com/inward/record.url?scp=85209555249&partnerID=8YFLogxK
U2 - 10.1016/j.ijhydene.2024.11.265
DO - 10.1016/j.ijhydene.2024.11.265
M3 - 学術論文
AN - SCOPUS:85209555249
SN - 0360-3199
VL - 95
SP - 292
EP - 299
JO - International Journal of Hydrogen Energy
JF - International Journal of Hydrogen Energy
ER -