Metastable cubic and tetragonal phases of transition metals predicted by density-functional theory

Stephan Schönecker, Xiaoqing Li, Klaus Koepernik, Börje Johansson, Levente Vitos, Manuel Richter
2015 RSC Advances  
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.
doi:10.1039/c5ra14875h fatcat:sxw3mjhdevhwxns3oqughok6cu