Defect kinetics in spinels: Long-time simulations ofMgAl2O4,Mg

Blas P. Uberuaga

¹

,

D. Bacorisen

²

,

Roger Smith

³

et al.

A theoretical study of intrinsic point defects and defect clusters in magnesium aluminate spinel

“…It was found that only two of these are unique, due to the symmetry properties of the lattice. These structures have been reported previously in empirical potential simulations 3 . Two unique configurations are shown in Fig.…”

“…Magnesium aluminate spinel (MgAl 2 O 4 ) is one of many crystalline oxide compounds upon which radiation damage experiments have been performed and which has been the subject of recent cascade simulation studies [1][2][3] . The motivation for this is due, at least in part, to the need to derive new materials with enhanced radiation resistance.…”

In situ studies of ion irradiated inverse spinel compound magnesium stannate (Mg2SnO4)

“…It has been found that the compounds with spinel structure in general are more irradiation ''resistant" than the olivine compounds; and among the irradiated spinels, MgAl 2 O 4 is more ''resis- 4 , has also been studied either experimentally or theoretically using computer simulation [15][16][17][18][19][20][21]. In search for potential irradiation ''resistant" spinel compounds, magnesium stannate (Mg 2 SnO 4 ) was selected in this work and its irradiation stability was assessed for a screening type of study.…”

Review Article: Case studies in future trends of computational and experimental nanomechanics

“…PRD has been used to study stress-driven GB migration 35 and vacancy-induced morphological changes in deformed carbon nanotubes. 36,37 PRD is a robust approach, as it makes no assumptions regarding the types of events that may occur or the nature of any dynamical bottlenecks. 31 Although versatile, PRD is limited in its effectiveness to span timescales, especially for researchers with access to nominal computational resources.…”

“…Methods to identify and compensate for small energy barrier events have been developed for TAD, 33,34 which has increased TAD's efficiency for traversing large spans of simulated time. Applications of TAD include simulating radiation damage and defect stability and mobility in irradiated Mg-based oxides, 36,37,40 as well as the development of compressive strain in metal thin film growth. 41 The use of TST has also spawned other methods with the potential to accelerate atomistic simulations.…”