相关论文: Development of physics-based compositional paramet…
The influence of variable-amplitude loading on the potential energy and mechanical properties of amorphous materials is investigated using molecular dynamics simulations. We study a binary mixture that is either rapidly or slowly cooled…
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.…
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…
A mechanism to explain the lower onset strengthening temperature induced by CaCO$_3$ in alumina-based macroporous ceramics is proposed, which relies on hydrocalumite-like phase formation during processing. Close to 600$^\circ$C, such phases…
A new approach is theoretically proposed to study the glass transition of active pharmaceutical ingredients and a glass-forming anisotropic molecular liquid at high pressures. We describe amorphous materials as a fluid of hard spheres.…
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 influence of static stress and alternating loading direction on the potential energy and mechanical properties of amorphous alloys is investigated using molecular dynamics simulations. The model glass is represented via a binary mixture…
We aim to investigate relationships between select processing parameters or inputs (composition, temperature, annealing time) and two structural parameters, specifically, the mean radius and volume fraction of the Fe$_3$Si nanocrystals. To…
We have used a density-functional-based tight-binding method in order to create structural models of the canonical chalcogenide glass, amorphous (a-)As$_2$S$_3$. The models range from one containing defects that are both chemical (homopolar…
The yield stress is a defining feature of amorphous materials which is difficult to analyze theoretically, because it stems from the strongly non-linear response of an arrested solid to an applied deformation. Mode-coupling theory predicts…
The problem of measuring nontrivial static correlations in deeply supercooled liquids made recently some progress thanks to the introduction of amorphous boundary conditions, in which a set of free particles is subject to the effect of a…
Topological constraint theory has become an increasingly popular tool to predict the compositional dependence of glass properties or pinpoint promising compositions with tailored functionalities. This approach reduces complex disordered…
We propose a new scheme to parameterize effective potentials that can be used to simulate atomic systems such as oxide glasses. As input data for the optimization, we use the radial distribution functions of the liquid and the vibrational…
Borosilicate glasses are traditionally challenging to model using atomic scale simulations due to the composition and thermal history dependence of the coordination state of B atoms. Here, we report a new empirical interatomic potential…
The process of structural relaxation in disordered solids subjected to repeated tension-compression loading is studied using molecular dynamics simulations. The binary glass is prepared by rapid cooling well below the glass transition…
A set of Modified Embedded Atom Method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM…
The glassy dynamics of dense active matter have recently become a topic of interest due to their importance in biological processes such as wound healing and tissue development. However, while the liquid-state properties of dense active…
Dynamic heterogeneity as one of the most important properties in supercooled liquids has been found for several decades. However, its structural origin remains open for many systems. Here, we propose a new structural parameter to…
Due to their unique optical and electronic functionalities, chalcogenide glasses are materials of choice for numerous microelectronic and photonic devices. However, to extend the range of compositions and applications, profound knowledge…
Within the framework of mode-coupling theory, we present a simple model for describing dense assemblies of active (self-propelled) spherical colloidal particles. For isotropic suspensions, we demonstrate that the glass transition is shifted…