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Metastable cubic and tetragonal phases of transition metals predicted by density-functional theory
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Stephan Schönecker, Xiaoqing Li, Klaus Koepernik, Börje Johansson, Levente Vitos, Manuel Richter
Abstract
DFT calculations for 24 transition metals predict eleven metastable allotropes in fcc or bct phase and support a relation between nonequilibrium crystal structures observable in nanostructures and corresponding metastable isostructural bulk phases.
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