Journal or Book Title
Physical Review B
Using ab initio molecular dynamics simulations, we find direct evidence that icosahedral clusters have a strong tendency to aggregate in Zr1−xCux liquids. Remarkably, the dynamic arrest effect is much more significant in aggregated icosahedral clusters than in nonaggregated ones by a factor of 2 or more. Simulations using a lattice model demonstrate that the dynamic arrest effect resulting from the aggregation of icosahedral clusters may be a fundamental characteristic of the glass transition. Our studies provide an atomistic structural mechanism for dynamic arrest and glass formation.
American Physical Society
Hao, S. G.; Wang, Cai-Zhuang; Li, M. Z.; Napolitano, Ralph E.; and Ho, Kai-Ming, "Dynamic arrest and glass formation induced by self-aggregation of icosahedral clusters in Zr1−xCux alloys" (2011). Materials Science and Engineering Publications. 115.