Correlation between the topologically close-packed structure and the deformation behavior of metallic CuZr.

The topologically close-packed (TCP) structural characteristics in a model metallic glass (MG) of CuZr have been investigated by molecular dynamics simulations. A group of structural indicators based on the largest standard cluster (LaSC) have been correlated with the non-affine displacement () of atoms, so as to reveal the hidden correlation between local structures and deformation behavior of CuZr during compression. It was found that the 15 types of Top-10 LaSCs are all TCP-like ones, among which the most numerous icosahedron (Z12 and 1-Z12) decreases in population sharply and moderately during respectively the elastic and yield region of compression; while in the fluid-flow region, the number of all Top-10 LaSCs tends to be almost constant.

Structural evolutions and hereditary characteristics of icosahedral nano-clusters formed in MgZn alloys during rapid solidification processes.

To investigate the structural evolution and hereditary mechanism of icosahedral nano-clusters formed during rapid solidification, a molecular dynamics (MD) simulation study has been performed for a system consisting of 10 atoms of liquid MgZn alloy. Adopting Honeycutt-Anderson (HA) bond-type index method and cluster type index method (CTIM-3) to analyse the microstructures in the system it is found that for all the nano-clusters including 2~8 icosahedral clusters in the system, there are 62 kinds of geometrical structures, and those can be classified, by the configurations of the central atoms of basic clusters they contained, into four types: chain-like, triangle-tailed, quadrilateral-tailed and pyramidal-tailed. The evolution of icosahedral nano-clusters can be conducted by perfect heredity and replacement heredity, and the perfect heredity emerges when temperature is slightly less than T then increase rapidly and far exceeds the replacement heredity at T; while for the replacement heredity, there are three major modes: replaced by triangle (3-atoms), quadrangle (4-atoms) and pentagonal pyramid (6-atoms), rather than by single atom step by step during rapid solidification processes.

Crystallization characteristics in supercooled liquid zinc during isothermal relaxation: A molecular dynamics simulation study.

The crystallization characteristics in supercooled liquid Zn during isothermal relaxation were investigated using molecular dynamics simulations by adopting the cluster-type index method (CTIM) and the tracing method. Results showed that the crystallization process undergo three different stages. The size of the critical nucleus was found to be approximately 90-150 atoms in this system; the growth of nuclei proceeded via the successive formation of hcp and fcc structures with a layered distribution; and finally, the system evolved into a much larger crystal with a distinct layered distribution of hcp and fcc structures with an 8R stacking sequence of ABCBACAB by adjusting all of the atoms in the larger clusters according to a certain rule.

Atomic mechanism of liquid-glass transition for Ca7Mg3 alloy.

The atomic mechanism of liquid-glass transition for Ca(7)Mg(3) alloy during the rapid quenching processes is studied by the molecular dynamics simulations. The temperature dependences of structural, thermodynamic, and dynamic properties during the liquid-glass transition have been investigated. It is found that onset temperatures where these different properties begin to deviate from the equilibrium liquid are identical and near the melting temperature T(m).

Formation and evolution of metastable bcc phase during solidification of liquid Ag: a molecular dynamics simulation study.

On the basis of the quantum Sutton-Chen potential, the rapid solidification processes of liquid silver have been studied by molecular dynamics simulation for four cooling rates. By means of several analysis methods, the competitions and transitions between microstructures during the cooling processes have been analyzed intensively. It is found that there are two phase transitions in all simulation processes.

Formation mechanism of critical nucleus during nucleation process of liquid metal sodium.

To deeply understand the formation mechanism of a critical nucleus during the nucleation process of liquid metal sodium, a system consisting of 10 000 Na atoms has been simulated by using molecular dynamics method. The evolutions of nuclei are traced directly, adopting the cluster-type index method. It is found that the energies of clusters and their geometrical constraints interplay to form the favorable microstructures during the nucleation process.