Journal of Microscopy · 2008 · 114 citations · 23 references
Natural SciencesMaterials EngineeringMaterials ScienceInorganic ChemistryMaterials ChemistrySolid State PhysicsAb Initio MethodsCrystal ChemistryCrystal EngineeringCrystal SystemsCrystallographyAb Initio CalculationsElectron Energy LossElectron Energy-loss SpectroscopyHydride FormationNuclear Power StationsSolubilityTrigonal SystemZirconium Alloys
Zirconium alloys are currently used in nuclear power plants where they are susceptible to hydrogen pick-up. Hydride precipitation may occur when the hydrogen solubility limit is reached. Various Zr hydride phases, gamma, delta and epsilon have been identified since the 1950s. Combining electron precession microdiffraction, electron energy loss spectroscopy and ab initio electronic calculations, a new Zr hydride named zeta has been identified and characterized. It belongs to the trigonal crystal system with space group P3 m1 and it is fully coherent with the alphaZr matrix.
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<i>Ab initio</i>molecular dynamics for liquid metals
Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations
Natural Sciences, Chemistry, Physics +17