Molecular dynamics simulations of 21,952 atoms have been performed to study local structure evolution and glass formation in iron melts rapidly cooled under high pressures.In the quenching processes,structural transit...Molecular dynamics simulations of 21,952 atoms have been performed to study local structure evolution and glass formation in iron melts rapidly cooled under high pressures.In the quenching processes,structural transition details have been analyzed by using the radial distribution function g(r) and bond pair analysis technique.It is shown that high pressure strengthens the order degree of the glass system and favors the glass formation.That means with the increase of pressures,a more compacted local structure with more ideal icosahedra can be obtained.The calculations of free volume of the system indicate that the decrease of the number of the defected ideal icosahedra under high pressure contributes to the glass formation of Fe.展开更多
基金supported by the National Natural Science Foundation of China (Grant Nos.50901006,50731005 and 50821001)State Key Program for Basic Research of China (Grant Nos.2006CB605201 and 2007CB616915)Program for Changjiang Scholars and Innovative Team (Grant No.IRT0650)
文摘Molecular dynamics simulations of 21,952 atoms have been performed to study local structure evolution and glass formation in iron melts rapidly cooled under high pressures.In the quenching processes,structural transition details have been analyzed by using the radial distribution function g(r) and bond pair analysis technique.It is shown that high pressure strengthens the order degree of the glass system and favors the glass formation.That means with the increase of pressures,a more compacted local structure with more ideal icosahedra can be obtained.The calculations of free volume of the system indicate that the decrease of the number of the defected ideal icosahedra under high pressure contributes to the glass formation of Fe.
