Now showing items 1-4 of 4
Hydrogenated amorphous boron nitride: A first principles study
The influence of hydrogenation on the atomic structure and electronic properties of amorphous boron nitride (?-BN) is investigated by using an ab-initio molecular dynamics technique. The structural evaluation of ?-BN and ...
An in-depth investigation of Mg-Zn-Ca metallic glasses: A first principles study
The atomic structures, glass forming evolutions, mechanical properties and high pressure behavior of Mg75Zn20Ca5 and Mg60Zn35Ca5 bulk metallic glasses, which are promising candidates for biomedical implants, have been ...
Pressure-Induced Amorphization of MOF-5: A First Principles Study
(Wiley Online Library, 2018)
Amorphous metal-organic frameworks (MOFs) and the amorphization of crystalline MOFs under mechanical stimuli are attracting considerable interest in last few years. However, we still have limited knowledge on their atomic ...
Solute aggregation in Ca72Zn28metallic glass
Solidification of the Ca72Zn28 melt is achieved by using both the thermal quenching and rapid pressurizing techniques in ab initio molecular dynamics simulations within a generalized gradient approximation. A chemical ...