Kinetic details of nucleation in supercooled liquid Na: A simulation tracing study

Heterogeneity in homogeneous nucleation from billion-atom molecular dynamics simulation of solidification of pure metal

“…There have been several studies focusing on the increase in the numbers of atoms with the ICO configuration in an undercooled melt prior to the nucleation of bcc and fcc phases in small systems 19 , 31 , 48 , 49 . In particular, Kurtuldu and coworkers 48 , 49 confirmed by experimental observation that ICO quasicrystal-enhanced nucleation occurs in an iridium-added gold alloy.…”

“…Therefore, molecular dynamics (MD) simulations have been widely employed to clarify the nature of nucleation from an atomistic viewpoint. For example, the existence of transient clusters during nucleation 17 – 19 , estimation of the nucleation rate and the nucleation barrier 20 – 22 , non-classical behaviour in nucleation 4 , 5 and nucleation in nanoparticles 23 , 24 have been investigated in detail by MD simulation. Although these studies have successfully captured the local structure in the nucleation, most of them were limited to the formation of a single nucleus (or a few nuclei) owing to the computational limitation, except for several pioneering works 21 , 25 .…”

Molecular Dynamics of Solidification

“…Therefore, MD simulations have been widely employed to elucidate the nature of nucleation from an atomistic perspective. 107) For example, estimation of nucleation rate and barrier, [108][109][110] non-classical behavior of nucleation, 111,112) transient clusters during nucleation, [113][114][115] and polymorphism, [116][117][118] have been thoroughly investigated through MD simulations. In the early days, nucleation simulations were often restricted to investigating one or a few nuclei due to limitations in computational performance.…”

Formation and Evolution Characteristics of Nano-Clusters (For Large-Scale Systems of 106 Liquid Metal Atoms)

“…The theoretical works were mainly carried out on diversified individual clusters configured by accumulating atoms according to some fixed pattern (Liu C. S. et al, 2001;Solov'yov et al, 2003;Doye & Meyer, 2005;Li H. & Pederiva, 2003;Ikeshoji et al, 1996;Wang L et al, 2002;Haberland et al, 2005;Joshi et al, 2006;Noya et al, 2007;Cabarcos et al, 1999;Orlando & James, 1999;Alfe, 2003). However, it is interesting that the similar clusters or aggregations have been found in some liquid metals during rapid solidification processes in our MD simulations ( Liu R. S. et al, 1992a( Liu R. S. et al, , 1992b( Liu R. S. et al, , 1995( Liu R. S. et al, , 2005a( Liu R. S. et al, , 2005b( Liu R. S. et al, , 2007a( Liu R. S. et al, , 2007b( Liu R. S. et al, , 2007cDong K. J. et al, 2003;Liu F. X. et al, 2009;Hou Z. Y. et al, 2009Hou Z. Y. et al, , 2010aHou Z. Y. et al, , 2010b and that it is also important for understanding in depth the solidification processes from liquid state to solid state. Furthermore, the formation and evolution characteristics of cluster configurations, especially the nano-cluster configurations, formed during solidification processes of liquid metals are still not well known up to now.…”