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 […]