Related papers: New interaction potentials for borate glasses with…
For ion transport in network glasses, it is a great challenge to predict conductivities specifically based on structural properties. To this end it is necessary to gain an understanding of the energy landscape where the thermally activated…
Force matching is an established technique to generate effective potentials for molecular dynamics simulations from first-principles data. This method has been implemented in the open source code potfit. Here, we present a review of the…
We implemented a coarse-graining procedure to construct mesoscopic models of complex molecules. The final aim is to obtain better results on properties depending on slow modes of the molecules. Therefore the number of particles considered…
We report on a refined version of our spin-glass type approach to the low-temperature physics of structural glasses. Its key idea is based on a Born von Karman expansion of the interaction potential about a set of reference positions in…
The energies of the alkali exchange reactions are computed from density functional calculations for a series of alkali silicate minerals. First-principles calculations are compared against (1) experiment; (2) thermodynamic models; (3)…
The influence of repeated thermal cycling on mechanical properties, structural relaxation, and evolution of the potential energy in binary glasses is investigated using molecular dynamics simulations. We consider a binary mixture with…
We study the influence of the softness of the interparticle interactions on the fragility of a glass former, by considering three model binary mixture glass formers. The interaction potential between particles is a modified Lennard-Jones…
The glass-forming ability is an important material property for manufacturing glasses and understanding the long-standing glass transition problem. Because of the nonequilibrium nature, it is difficult to develop the theory for it. Here we…
Microscopic control over polar molecules with tunable interactions would enable realization of novel quantum phenomena. Using an applied electric field gradient, we demonstrate layer-resolved state preparation and imaging of ultracold…
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains…
Rapid and reliable assessment of the intrinsic reactivity of amorphous aluminosilicates is critical for their application in alkali-activated materials (AAMs) and blended cements. Although physics-informed glass-structure descriptors have…
The mixed-alkali effect on the cation dynamics in silicate glasses is analyzed via molecular dynamics simulations. Observations suggest a description of the dynamics in terms of stable sites mostly specific to one ionic species. As main…
Driven by novel approaches and computational techniques, second-principles atomic potentials are nowadays at the forefront of computational materials science, enabling large-scale simulations of material properties with…
Crystalline calcium-aluminates include the phases essential in the setting of Portland cements developed over the last century. It is only within recent decades, however, that calcium-aluminate melts and glasses have begun to attract…
A thermal activation model to describe the plasticity of bulk metallic glasses (Derlet and Maa\ss, Phil. Mag. 2013, DOI: 10.1080/14786435.2013.826396) which uses a distribution of barrier energies and some aspects of under-cooled liquid…
We compute the thermodynamic properties of the glass phase in a binary mixture of soft spheres. Our approach is a generalization to mixtures of the replica strategy, recently proposed by Mezard and Parisi, providing a first principle…
An analysis of the dynamics is performed, of exactly solvable models for fragile and strong glasses, exploiting the partitioning of the free energy landscape in inherent structures. The results are compared with the exact solution of the…
A new definition of a dipole glass parameter for ferro-antiferroelectric solid mixtures is suggested. It is constructed on the nearest neighbours pair correlation functions for interacting dipole momenta. The behaviour of the dipole glass…
Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…
We extend to soft repulsive interaction potentials a recently proposed irreversible swap algorithm originally designed for polydisperse hard spheres. The original algorithm performs rejection-free, irreversible, collective swap moves. We…