Crystallization and glass formation processes in liquid sodium: A molecular dynamics study

Abstract

Glass formation and crystallization of liquid and glass rubidium: A constantpressure moleculardynamics study Defects and fluorine diffusion in sodium fluoroberyllate glass: A molecular dynamics study J. Chem. Phys. 75, 3516 (1981); 10.1063/1.442461 ESR and Mössbauer studies of crystallization process of sodium iron silicate glass Crystallization and glass formation processes are studied for the sodium system with 108 atoms by means of molecular dynamics simulation with constant volume. The equilibrium liquids, with four different initial conditions, are cooled with four different rates. The processes are analyzed by means of Voronoi polyhedra, diffusion coefficients, pair-distribution functions, and mean-square displacements. Embryo formation process, being accompanied by the abrupt slope increment of the displacement, appears with incubation period prior to nucleation and growth processes. The temperatures for the embryo formation and crystallization decrease with increasing cooling rate. The diffusion mechanism in supercooled liquid before the embryo formation is the same as that in equilibrium liquid. The critical cooling rate, which separates glass formation and crystallization processes, is greater than 8.00 X 1013 K S -1.

Simulation of crystallization and glass formation of binary Pd–Ag metal alloys

“…MD can provide important insight by allowing one to determine quantities which are difficult to access in real experiments and hard to obtain with reasonable precision [25][26][27][28][29][30][31][32][33][34][35][36][37][38][39][40].…”

Can the Lennard-Jones solid be expected to be fcc?

“…The difference in cohesive energy (^0.01%) appears to be too small, however, to provide a basis for an explanation of an observed preference for one of the two structures in molecular-dynamics (MD) simulations of crystallization in the supercooled LJ liquid. In fact, until very recently, such a preference has never been found [2][3][4][5][6][7], suggesting the inadequacy of the LJ potential to model the interatomic interactions in a simulation of either fee or hep crystal growth.It is the purpose of this Letter to investigate the role that lattice defects may play in the simulated crystallization process, and, in particular, to demonstrate that growth-stimulating defects are much more probable to occur in fee crystallites than in hep crystallites. Moreover, it will be shown that such defects exclusively stimulate fee growth, without further assumptions regarding the interatomic potential other than that it is isotropic and short ranged.…”

“…The difference in cohesive energy (^0.01%) appears to be too small, however, to provide a basis for an explanation of an observed preference for one of the two structures in molecular-dynamics (MD) simulations of crystallization in the supercooled LJ liquid. In fact, until very recently, such a preference has never been found [2][3][4][5][6][7], suggesting the inadequacy of the LJ potential to model the interatomic interactions in a simulation of either fee or hep crystal growth.…”

Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni

“…Among these are studies on pure metals, such as sodium, 7 potassium, 8 rubidium, 9 nickel, 10 and iron, 11 and binary metal-alloys including good glass formers like Ni-Zr, 12,13 Ti-Al, 14 and Ni 33 Y 67 . 15 In this paper, we use molecular dynamics in conjunction with the quantum Sutton-Chen ͑Q-SC͒ force fields ͑FF͒, [16][17][18] to examine melting and quenching of CuNi and CuAg alloys.…”