Related papers: Local Structure Controlling the Glass Transition i…
The rigid to floppy transitions and the associated intermediate phase in glasses are studied in the case where the local structure is not fully determined from the macroscopic concentration. The approach uses size increasing cluster…
On the basis of microscopic statistical mechanics of simple liquids the orientational interaction between clusters consisting of a particle and its nearest neighbors is estimated. It is shown that there are ranges of density and temperature…
Durable interest in developing a framework for the detailed structure of glassy materials has produced numerous structural descriptors that trade off between general applicability and interpretability. However, none approach the combination…
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 low-temperature quasi-universal behavior of amorphous solids has been attributed to the existence of spatially-localized tunneling defects found in the low-energy regions of the potential energy landscape. Computational models of…
By means of the isoconfigurational method we calculate the change in the propensity for motion that the structure of a glass-forming system experiences during its relaxation dynamics. The relaxation of such a system has been demonstrated to…
Computer simulations give precious insight into the microscopic behavior of supercooled liquids and glasses, but their typical time scales are orders of magnitude shorter than the experimentally relevant ones. We recently closed this gap…
Crystallization from an amorphous atomic structure is usually seen as a spontaneous process in pursuit of a lower energy state, but for alloy systems it is often hard to elucidate because of the intrinsic structural and compositional…
Isomorphs are lines in the density-temperature plane of certain "strongly-correlating" or "Roskilde simple" liquids where two-point structure and dynamics have been shown to be close to identical up to a scale transformation. Here we…
Understanding and controlling physical aging, i.e. the spontaneous temporal evolution of out-of-equilibrium systems, represents one of the greatest tasks in material science. Recent studies have revealed the existence of a complex atomic…
It was recently discovered that SWAP, a Monte Carlo algorithm that involves the exchange of pairs of particles of differing diameters, can dramatically accelerate the equilibration of simulated supercooled liquids in regimes where the…
Glass transitions are widely observed in various types of soft matter systems. However, the physical mechanism of these transitions remains {elusive}, despite years of ambitious research. In particular, an important unanswered question is…
Successful computer studies of glass-forming materials need to overcome both the natural tendency to structural ordering and the dramatic increase of relaxation times at low temperatures. We present a comprehensive analysis of eleven…
We elaborate on a general method that we recently introduced for characterizing the "natural" structures in complex physical systems via a multiscale network based approach for the data mining of such structures. The approach is based on…
Few questions in condensed matter science have proven as difficult to unravel as the interplay between structure and dynamics in supercooled liquids and glasses. The conundrum: close to the glass transition, the dynamics slow down…
Glasses remain an elusive and poorly understood state of matter. For example, it is not clear how we can design an efficient macroscopic glass former by tuning the properties of its microscopic building blocks. In this paper, we propose a…
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…
High-pressure crystal structure prediction (CSP) underpins advances in condensed matter physics, planetary science, and materials discovery. Yet, most large atomistic models are trained on near-ambient, equilibrium data, leading to degraded…
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…
We investigate the structure of 13-particle clusters in binary alloys for various size ratios and different concentrations via MD simulation. Our goal is to predict which systems are likely to form local icosahedral structures when rapidly…