相关论文: Atomic structural characteristics and dynamical pr…
Prediction of the glass forming ability (GFA) of alloys remains a major challenge. We are not able to predict the composition dependence of the GFA of even binary alloys. To investigate the effect of each element's propensity to form…
Molecular dynamics simulations of nanometer-sized lead clusters have been performed using the Lim, Ong and Ercolessi glue potential (Surf. Sci. {\bf 269/270}, 1109 (1992)). The binding energies of clusters forming crystalline (fcc),…
The elusive connection between dynamics and local structure in supercooled liquids is an important piece of the puzzle in the unsolved problem of the glass transition. The Johari-Goldstein beta relaxation, ubiquitous in glass-forming…
The relaxation dynamics of glass-forming systems shows a multitude of features that are absent in normal liquids, such as non-exponential relaxation and a strong temperature-dependence of the relaxation time. Connecting these dynamic…
In this report, the evolution of the local atomic structure of the Zr50Nb50 melt was investigated by applying temperature (2600 to 300 K) and pressure (0 to 50 Gpa) using classical molecular dynamics simulations. To gain clear insight into…
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…
By molecular dynamics (MD) simulation of the one-component Dzugutov liquid in a metastable equilibrium supercooled state approaching the glass transition, we investigate the structural properties of highly mobile particles moving in strings…
We explore the use of characteristic temperatures derived from molecular dynamics to predict aspects of metallic Glass Forming Ability (GFA). Temperatures derived from cooling curves of self-diffusion, viscosity, and energy were used as…
The atomic structure of Ni64.5Zr35.5 metallic glass has been investigated by molecular dynamics (MD) simulations. The calculated structure factors from the MD glassy sample at room temperature agree well with the X-ray diffraction (XRD) and…
Recent experimental results suggest that metallic liquids universally exhibit a high-temperature dynamical crossover, which is correlated with the glass transition temperature ($T_{g}$). We demonstrate, using molecular dynamics results for…
If quenched fast enough, a liquid is able to avoid crystallization and will remain in a metastable supercooled state down to the glass transition, with an important increase in viscosity upon further cooling. There are important differences…
Liquids and solids are two fundamental states of matter. However, due to the lack of direct experimental determination, our understanding of the 3D atomic structure of liquids and amorphous solids remained speculative. Here we advance…
Zr-Cu-Al alloys belong to a commercially important family of CuZr-based alloys that form bulk metallic glasses on microalloying of Al. However, the identification of compositions with good glass-forming ability and desirable properties from…
We investigate the characteristic length scales associated with the glass transition phenomenon. By studying an atomic glass-forming liquid in negatively curved space, for which the local order is well identified and the amount of…
New metallic glasses containing La or Ce have been introduced that have dynamic properties bordering on extremes of conventional metallic glasses. This provides opportunity to test trends or correlations established before in molecular and…
We use the ``isoconfigurational ensemble'' [Phys. Rev. Lett. {\bf 93}, 135701 (2004)] to analyze both dynamical and structural properties in simulations of a glass forming molecular liquid. We show that spatially correlated clusters of low…
A simple monatomic system in two dimensions with a double-well interaction potential is investigated in a wide range of temperature by molecular dynamics simulation. The system is melted and equilibrated well above the melting temperature,…
When a liquid is cooled well below its melting temperature at a rate that exceeds the critical cooling rate $R_c$, the crystalline state is bypassed and an amorphous glassy state forms instead. $R_c$ (or the corresponding critical casting…
In this work, the single-component Cu metallic glass was fabricated by the physical vapor deposition on the Zr (0001) crystal substrate at 100 K using the classical molecular dynamic simulation. The same deposition process was performed on…
The utility of a cooperative length scale for describing the dynamics of small molecule glass-formers is shown. Molecular Dynamics and Monte Carlo simulations reveal a distribution of cooperatively moving fractal events below the…