Related papers: Efficient sampling method for multi-component ZrCu…
We explore progress in understanding the behaviour of cation conducting glasses, within the context of an evolving ''dynamic structure model'' (DSM). This behaviour includes: in single cation glasses a strong dependence of ion mobility on…
We propose a method for multi-scale hybrid simulations of molecular dynamics (MD) and computational fluid dynamics (CFD). In the method, usual lattice-mesh based simulations are applied for CFD level, but each lattice is associated with a…
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…
Modern detector technology and highly brilliant fourth-generation synchrotrons allow to improve the temporal resolution in time-resolved diffraction studies. Profiting from this, we applied temperature scanning X-ray photon correlation…
Special role in computer simulations of supercooled liquid and glasses is played by few general models representing certain classes of real glass-forming systems. Recently, it was shown that one of the most widely used model glassformers --…
A machine learning (ML) method aided by domain knowledge was proposed to predict saturated magnetization (Bs) and critical diameter (Dmax) of soft magnetic metallic glass (MGs). Two datasets were established based on published experimental…
Molecular dynamics (MD) simulations are widely used to provide insights into fracture mechanisms while maintaining chemical specificity. However, particle-based techniques such as MD are limited in terms of accessible length scales and…
In this work, we simulated the physical vapor deposition (PVD) process of Cu atoms on the amorphous SiO$_2$ substrate. The resulting Cu thin layer exhibit amorphous structure. The Cu liquid quenching from 2000 K to 50 K was also simulated…
A fascinating feature of metallic glasses is their ability to explore different configurations under mechanical deformations. This effect is usually observed through macroscopic observables, while little is known on the consequence of the…
The effects of thermal treatments on metallic glass nanolaminates (NLs), with a composition of Zr$_{24}$Cu$_{76}$ and Zr$_{61}$Cu$_{39}$ and a bilayer period of 50 nm, were explored to control their mechanical properties through…
In this work we use molecular simulations to examine methods of controlling mechanical properties of polymeric glass materials such as elastic moduli, mechanical heterogeneity as well as their glass transition temperature. We study filled…
Driven granular systems readily form glassy phases at high particle volume fractions and low driving amplitudes. We use computer simulations of a driven granular glass to evidence a re-entrance melting transition into a fluid state, which,…
We propose a multiscale computational method for thin-layer flows of complex fluids, termed the synchronized molecular dynamics (SMD) method, which directly couples local molecular dynamics (MD) simulations with a macroscopic lubrication…
Active learning (AL) can drastically accelerate materials discovery; its power has been shown in various classes of materials and target properties. Prior efforts have used machine learning models for the optimal selection of physical…
Development of reliable interatomic potentials is crucial for theoretical studies of relationship between chemical composition, structure and observable properties in glass-forming metallic alloys. Due to ambiguity of potential…
The lack of thermal stability, originating from their metastable nature, has been one of the paramount obstacles that hinder the wide range of applications of metallic glasses. We report that the stability of a metallic glass can be…
Using a realistic flexible molecule model of the fragile glass former orthoterphenyl, we calculate via molecular dynamics simulation the collective dynamic structure factor, recently measured in this system by Inelastic X-ray Scattering.…
The glass transition of supercooled fluids is a particular challenge for computer simulation, because the (longest) relaxation times increase by about 15 decades upon approaching the transition temperature T_g. Brute-force molecular…
The search for effective methods to fabricate bulk single-phase quasicrystalline Al-Cu-Fe alloys is currently an important task. Crucial to solving this problem is to understand mechanisms of phase formation in this system. Here we study…
We present a first principle scheme to compute the rigidity, i. e. the shear-modulus of structural glasses at finite temperatures using the cloned liquid theory, which combines the replica theory and the liquid theory. With the aid of the…