Density functional theory calculations of self- and Xe diffusion in U3Si2

Abstract

Peer reviewed versionCyswllt i'r cyhoeddiad / Link to publication Dyfyniad o'r fersiwn a gyhoeddwyd / Citation for published version (APA):

First-principles investigations on the anisotropic elasticity and thermodynamic properties of U3Si2–Al

“…U 3 Si 2 has ultrahigh thermal conductivity and high uranium-containing density among uranium silicon compounds, which has attracted many researchers' attentions. 10,12,13 Due to poor mechanical performance and antioxidant capacity, alloying the U 3 Si 2 is an effective solution for further application within light water reactors. 14 Wood et al 15 studied the effect of adding Al elements into U 3 Si 2 on their performance through thermal reanalysis, and the investigation showed that U 3 Si 2 oxidation behavior could be postponed, which conrmed that U 3 Si 2 antioxidant resistance was improved by adding Al elements.…”

Helium-induced damage in U3Si5 by first-principles studies

“…6 A number of theoretical studies on the behavior of ssion products in U-Si compounds has been reported, including H, H 2 , Xe, Zr, Sr, Ba, Nd, and Ce. [6][7][8][9][10][11][12][13][14][15] Helium, one of the main gases in LWR, has a low diffusion barrier within materials, such as metals and even the MAX phase Ti 3 AlC 2 ; 16 thus, it tends to aggregate and form bubbles within these materials. However, the He gas behavior in U 3 Si 5 , which has one of the very important fuel performance behaviors in U 3 Si 5 , are not yet understood.…”

Multiscale modeling of fission gas behavior in U3Si2 under LWR conditions

“…We rely on density functional theory calculations to provide initial estimates of these rates. The full results of the DFT calculations are presented elsewhere [35]. Here, we briefly outline the computational methodology and the key results used in the fission gas model presented in Section 3.…”

“…The migration barriers of vacancies and Xe atoms were calculated for a range of possible mechanisms, see Ref. [35] for additional details. Here we are only concerned with the fastest diffusion rate of Xe and uranium vacancies.…”