Ab initio molecular dynamics simulations of low energy recoil events in MgO

Low-energy recoil events in MgO are studied using ab intio molecular dynamics simulations to reveal the dynamic displacement processes and final defect configurations. Threshold displacement energies, Ed, are obtained for Mg and O along three low-index crystallographic directions, [100], [110], and...

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Veröffentlicht in:	Journal of nuclear materials 2017-04, Vol.486, p.122-128
Hauptverfasser:	Petersen, B.A., Liu, B., Weber, W.J., Zhang, Y.
Format:	Artikel
Sprache:	eng
Schlagworte:	ab initio MD Charge transfer Correlation analysis Crystallography Displacement Energy Heat transfer Magnesium oxide MgO Molecular dynamics Molecular physics NUCLEAR FUEL CYCLE AND FUEL MATERIALS Oxides radiation damage Recoil Studies
Online-Zugang:	Volltext
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