TY - JOUR
T1 - Probing the interactions between interstitial hydrogen atoms in niobium through density functional theory calculations
AU - Ramachandran, Arvind
AU - Zhuang, Houlong
AU - Lackner, Klaus S.
N1 - Funding Information:
We gratefully acknowledge the financial support from the Center for Negative Carbon Emissionsat Arizona State University. We also acknowledge Research Computing at Arizona State University for providing high performance computing resources that have contributed to the research results reported within this work.
Publisher Copyright:
© 2020
PY - 2020/12
Y1 - 2020/12
N2 - Past experiments about hydrogen absorption in niobium have revealed specific properties about interactions between interstitial hydrogen atoms. It has been reported that there are long-range attractive and short-range repulsive interactions between interstitial hydrogen atoms in niobium. It has also been reported that these interactions are of many-body nature. While previous understanding of these interactions is based on experimental inferences from past experiments, through these calculations, for the first time, we can understand the nature of the interactions at a fundamental level. In this work, we use density functional theory calculations to study the interactions of interstitial hydrogen atoms in niobium. We report here that these interactions are a combination of an attractive, indirect image interaction and a repulsive, direct interaction. Through our calculations, we also infer here that these interactions indeed have many-body characteristics.
AB - Past experiments about hydrogen absorption in niobium have revealed specific properties about interactions between interstitial hydrogen atoms. It has been reported that there are long-range attractive and short-range repulsive interactions between interstitial hydrogen atoms in niobium. It has also been reported that these interactions are of many-body nature. While previous understanding of these interactions is based on experimental inferences from past experiments, through these calculations, for the first time, we can understand the nature of the interactions at a fundamental level. In this work, we use density functional theory calculations to study the interactions of interstitial hydrogen atoms in niobium. We report here that these interactions are a combination of an attractive, indirect image interaction and a repulsive, direct interaction. Through our calculations, we also infer here that these interactions indeed have many-body characteristics.
KW - Alloys
KW - Density functional theory
KW - Interstitials
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U2 - 10.1016/j.mtcomm.2020.101415
DO - 10.1016/j.mtcomm.2020.101415
M3 - Article
AN - SCOPUS:85089477296
SN - 2352-4928
VL - 25
JO - Materials Today Communications
JF - Materials Today Communications
M1 - 101415
ER -