相关论文: Atomic structural characteristics and dynamical pr…
Molecular dynamics simulations of crack propagation are performed for two extreme cases of complex metallic alloys (CMAs): In a model quasicrystal the structure is determined by clusters of atoms, whereas the model C15 Laves phase is a…
The formation of clusters in supercooled liquids close to the glass transition temperature is described by rate equations in which the coefficients are determined on physical grounds rather than in terms of thermodynamic quantities such as…
Icosahedral quasicrystals spontaneously form from the melt in simulations of Al--Cu--Fe alloys. We model the interatomic interactions using oscillating pair potentials tuned to the specific alloy system based on a database of density…
Performing molecular dynamics simulations, we investigate the enormous slowdowns of water dynamics when approaching a glass transition or a solid interface. We show that both effects can be described on common grounds within a theoretical…
Liquid crystals have attracted enormous interest because of the variety of their phases and richness of their application. The interplay of general physical symmetries and specific molecular features generates a myriad of different…
We propose a geometrical characterization of amorphous liquid structures that suppress crystallization by competing locally with crystalline order. We introduce for this purpose the crystal affinity of a liquid, a simple measure of its…
We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In…
Structural and thermodynamic properties of high-density amorphous (HDA) ice have been studied by path-integral molecular dynamics simulations in the isothermal-isobaric ensemble. Interatomic interactions were modeled by using the effective…
We present a theory of the dynamics of monatomic liquids built on two basic ideas: (1) The potential surface of the liquid contains three classes of intersecting nearly-harmonic valleys, one of which (the ``random'' class) vastly outnumbers…
We investigate a metallic glass-forming (GF) material (Al90Sm10) exhibiting a fragile-strong (FS) glass-formation by molecular dynamics simulation to better understand this highly distinctive pattern of glass-formation in which many of the…
A core-softened model of a glass forming fluid is numerically studied in the limit of very low temperatures. The model shows two qualitatively different behaviors depending on the strength of the attraction between particles. For no or low…
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…
We consider homogeneous crystallisation rates in confocal microscopy experiments on colloidal nearly hard spheres at the single particle level. These we compare with Brownian dynamics simuations by carefully modelling the softness in the…
The influence of thermal processing on the potential energy, atomic structure, and mechanical properties of metallic glasses is examined using molecular dynamics simulations. We study the three-dimensional binary mixture, which was first…
When liquids are cooled rapidly, they bypass crystallization and instead enter a supercooled state and then a glass state. Previous studies have shown that the static structure factors of high-temperature liquids, supercooled liquids, and…
Bulk metallic glasses (BMGs) are amorphous alloys with desirable mechanical properties and processing capabilities. To date, the design of new BMGs has largely employed empirical rules and trial-and-error experimental approaches. Ab initio…
The interrelations between short range structural and elastic aspects in glasses and glass forming liquids pose important and yet unresolved questions. In this paper these relations are analyzed for mono-atomic glasses and stressed liquids…
One of the central problems of the liquid-glass transition is whether there is a structural signature that can qualitatively distinguish different dynamic behaviors at different degrees of supercooling. Here, we propose a novel structural…
The formation of bulk metallic glass requires the constituent elements to have a negative heat of mixing but has no restrictions on its magnitude. An understanding of this issue is lacking due to the absence of a valid method for describing…
We report an extensive and systematic investigation of the multi-point and multi-time correlation functions to reveal the spatio-temporal structures of dynamic heterogeneities in glass-forming liquids. Molecular dynamics simulations are…