Molecular dynamics simulation for cooling rate dependence of solidification microstructures of silver

Simulation of molecular dynamics of silver subcritical nuclei and crystal clusters during solidification

“…Using tight-binding potentials, Liu [10] investigated the final microstructures of copper at different cooling rates, and found that when the cooling rate exceeded a critical value, the structure was lamellar in nature and comprised of fcc and hcp atoms. Tian [11] investigated the dependence of silver solidification microstructures on the cooling rate in the range of 10 11.14 -10 12.70 K/s, and found structures similar to those observed by Liu. However, many questions, such as whether the lamellar structure is derived from the nucleation stage or the growth stage or what relationship exists between the melt and lamellar structures, were raised.…”

Formation and evolution of nano-clusters in a large-scale system of Cu–Zr alloy during rapid solidification process

“…In order to overcome this difficulty, the authors have proposed a cluster-type index method (CTIM), based on the work of Qi and Wang [21], as shown in detail in Refs. [22,23]. At present, considering the specific structure characteristics of this system in which there are a large number Comparisons of total structure factors between simulations and experiments.…”

“…of 1541, 1431 and 1321 bond-types, based on our previous works [7,8,22,23,[33][34][35][36], a new cluster-type index method (CTIM-3) has been proposed. In CTIM-3, a basic cluster can be expressed by nine-integer index of (N, n 1 , n 2 , n 3 , n 4 , n 5 , n 6 , n 7 , n 8 ), where N is the number of nearest-neighbour atoms of the central atom, namely, the coordination number (CN), and n 1 , n 2 , n 3 , n 4 , n 5 , n 6 , n 7 , n 8 in turn denote the numbers of 1441, 1551, 1661, 1421, 1422, 1541, 1431 and 1321bond-types, respectively.…”

“…Several microstructural characteristic methods, such as Honeycutt and Andersen (HA) bond-type index method, (namely HA-pairs) [15][16][17], Bond Orientation Order (BOO) [18] and Voronoi tessellation [19,20] have been used to describe various microstructures in disorder system. Recently, based on Qi and Wang's work [21], Liu et al [22,23] proposed a cluster-type index method (CTIM) and clearly described various complicated clusters in amorphous and crystal structures. However, a lot of more complicated and larger microstructures, especially nano-clusters, are still difficult to be concisely characterized.…”

“…Adopting a new cluster-type index method (CTIM-3) to analyse the local atomic clusters, it is found that the dominant microstructural configurations in the supercooled liquid and amorphous are the icosahedrons and their combinations, especially the intercross-sharing (IS) clusters linked of two icosahedrons (IS-ICO-clusters) can be used to build some larger IS-ICO nanoclusters with different sizes. Highly interesting, in the system the number of atoms in various IS-ICO nano-clusters demonstrates a magic number sequence of 19,23,25,27,29,31,33,35,37,41,43, and so on. The magic number clusters can be classified into three main types: chain-like, triangle-tailed and quadrilateral-tailed.…”