Related papers: Temperature and Pressure-Induced Atomic Structure …
Using molecular dynamics simulations with embedded atom model potential, we study structural evolution of ${\rm Cu_{64.5}Zr_{35.5}}$ alloy during the cooling in a wide range of cooling rates $\gamma\in(1.5\cdot 10^{9},10^{13})$ K/s.…
The early stage evolution of local atomic structures in a multicomponent metallic glass during its crystallization process has been investigated via molecular dynamics simulation. It is found that the initial thermal stability and earliest…
The temperature evolution of icosahedral medium-range order formed by interpenetrating icosahedra in CuZr metallic glass-forming liquids was investigated via molecular dynamics simulations. Scaling analysis based on percolation theory was…
We consider the question of the amorphization of metallic alloys by melt quenching, as predicted by molecular dynamics simulations with semi-empirical potentials. The parametrization of the potentials is discussed on the example of the…
Metallic glasses deform elastically under stress. However, the atomic-level origin of elastic properties of metallic glasses remain unclear. In this paper using {\em ab initio} molecular dynamics simulations of the Cu$_{50}$Zr$_{50}$…
We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…
The atomic structure of the supercooled liquid has often been discussed as a key source of glass formation in metals. The presence of icosahedrally-coordinated clusters and their tendency to form networks have been identified as one…
Using molecular dynamics simulations, with a realistic many-body embedded-atom potential, and a novel method to characterize local order, we study the structure of pure nickel during the rapid quench of the liquid and in the resulting…
As approaching the glass transition, particle motion in liquids becomes highly heterogeneous and regions with virtually no mobility coexist with liquid-like domains. This complex dynamics is believed to be responsible for different…
The yielding transition, structural relaxation, and mechanical properties of metallic glasses subjected to repeated loading are examined using molecular dynamics simulations. We consider a poorly-annealed Cu-Zr amorphous alloy periodically…
Thin film metallic glasses undergoing devitrification can form partially crystallized or fully crystallized materials with novel structural and magnetic properties. The development of desired and tunable properties of such systems drives…
The atomistic mechanisms occurring during the processes of aging and rejuvenation in glassy materials involve very small structural rearrangements that are extremely difficult to capture experimentally. Here we use in-situ X-ray diffraction…
Using molecular simulations, we shed light on the mechanism underlying crystal nucleation in metal alloys and unravel the interplay between crystal nucleation and glass transition, as the conditions of crystallization lie close to this…
Recently low-temperature structural transition has been reported for complex cubic compounds Cd6M (M=Ca, Yb, Y, rare earth) and it is believed that the transition is due to orientational ordering of an atomic shell in the icosahedral…
We investigate structural order in glassy water by performing classical molecular dynamics simulations using the extended simple point charge (SPC/E) model of water. We perform isochoric cooling simulations across the glass transition…
A simulation study demonstrates that localization can arise as the result of the breakdown of stable quasi-crystal-like atomic configurations. Samples produced at elevated quench rates and via more energetic processes contain a lower…
We use molecular dynamics simulations and the Voronoi tessellation to study the geometrical modifications as a function of temperature in a model silica glass. The standard deviation of the cell volumes, which is a measure of the local…
We performed all-atom molecular dynamics simulations for bulk cyclohexane and analysed the short- and medium-range structures in supercooled and glassy states by using the Voronoi tessellation technique. From the analyses of both the…
The process of homogeneous crystal nucleation has been considered in a model liquid, where the interparticle interaction is described by a short-range spherical oscillatory potential. Mechanisms of initiating structural ordering in the…
High pressures allow the synthesis of new metastable compounds that remain intact for a sufficiently long time at normal conditions. Until now, it has not been fully understood how pressure, glass-forming ability and solidification of…