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The relation of mechanical properties and local structures in bulk Mg54 (Cu1? xAgx) 35Y11 metallic glasses: Ab initio molecular dynamics simulations
Understanding the correlation of deformation and local structures in bulk metal glasses (BMGs) is essential for the developing new types of amorphous alloys and their engineering applications. We investigate the relation ...
Stability of NNO and NPO nanotube crystals
(American Chemical Society, 2014)
We combine the USPEX evolution searching method with density functional theory using dispersion corrections (DFT-ulg) to predict the crystal structure of the NNO extended solid at high pressures (from 100 to 500 GPa). We ...