相关论文: Chemical Origins of Non-Bonded Interactions Within…

While diffusion in crystalline solids is quantitatively understood through defect-mediated atomic hops, no comparable quantitative framework exists for glasses. In these systems, the origin of large diffusion activation energies remains…

Quantum geometry quantifies how the electron wavefunction evolves distinctly from conventional transport theory. In noncentrosymmetric materials, nonreciprocal transport with quantum geometric origin remains prominent with localized charge…

We investigate the formation of polycrystalline structures in a class of particle systems. The atomistic energy is modeled as a sum of particle energies that favor atoms being locally isometric to a reference lattice. The discrete frame…

Hybrid organic-inorganic perovskites are exceedingly interesting candidates for new solar energy technologies, for both ground-based and space applications. However, their large-scale production is hampered by the lack of long-term…

We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that…

We predict the structural interaction of crystalline solid-melt interfaces using amplitude equations which are derived from classical density functional theory or phase-field-crystal modeling. The solid ordering decays exponentially on the…

The precise nature of chemical-bonding interactions in amorphous, and crystalline, chalcogenides is still unclear due to the complexity arising from the delocalization of bonding, and non-bonding, electrons. Although an increasing degree of…

We study the behaviour of catalytically active droplets in multi-component conserved mixtures affected by noise. Working in the thin interface limit, we analytically determine the state diagram of the system, characterized by multiple…

Non-covalent interactions are essential in the description of soft matter, including materials of technological importance and biological molecules. In density-functional theory, common approaches fail to describe dispersion forces, an…

Chemical interactions between two surfaces in contact play a crucial role in determining the mechanical and tribological behavior of solid interfaces. These interactions can be quantified via adhesion energy, that is a measure of the…

A dielectric material's response to light is macroscopically described by electric displacement fields due to polarization and susceptibility, but the atomistic origin is light-cycle-driven motion of electron densities in the restoring…

Internal activity can fundamentally reshape the mechanical behavior of solids, yet its role in softening and failure remains incompletely understood. In this study, we investigate spontaneous deformations in activated solids via non-affine…

Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A…

Entropy is a critical, but often overlooked, factor in determining the relative stabilities of crystal phases. The importance of entropy is most pronounced in softer materials, where small changes in free energy can drive phase transitions,…

We show that the nonlinear interactions between x rays and longer wavelengths in crystals depend strongly on the band structure and related properties. Consequently, these types of interactions can be used as a powerful probe for…

Colloidal gels, like many other soft and disordered solids derive their mechanical properties not only from the strength of interparticle attraction, but also from the symmetry of the forces that constrain particle motion. While non-central…

Colloidal gel networks are disordered elastic solids that can form even in extremely dilute particle suspensions. With interaction strengths comparable to the thermal energy, their stress-bearing network can locally restructure via breaking…

We investigate the emergence of rigid polycrystalline structures from atomistic particle systems. The atomic interaction is governed by a suitably normalized pair interaction energy, where the `sticky disk' interaction potential models the…

We present a detailed numerical study of multi-component colloidal gels interacting sterically and obtained by arrested phase separation. Under deformation, we found that the interplay between the different intertwined networks is key.…

The structural degrees of freedom of a material are the various distortions most straightforwardly activated by external stimuli. A highly successful design strategy in materials chemistry involves controlling these individual distortions…