Challenges in developing materials for microreactors: A case-study of yttrium dihydride in extreme conditions
The advancement of microreactor technology is crucial for providing portable electricity, essential for both human space exploration and remote terrestrial regions. Miniaturizing nuclear reactors presents new challenges for materials science, particularly in controlling nuclear reactions through neutron thermalization in compact geometries. Transition metal hydrides, renowned for their robust nuclear moderation capability, are currently under development […]
High temperature stability and transport characteristics of hydrogen in alumina via multiscale computation
The impact of hydrogen charge states on the stability and transport characteristics of hydrogen interstitials in alumina polymorphs is evaluated by multiscale computational methods including density functional theory (DFT), ab initio molecular dynamics (AIMD) and machine learned force fields. Thermodynamic calculations show that the protonic Hi+1 interstitial is the most stable defect species for most […]