Related papers: Anharmonic and Quantum Fluctuations in Molecular C…
The formation and motion of lattice defects such as cracks, dislocations, or grain boundaries, occurs when the lattice configuration loses stability, that is, when an eigenvalue of the Hessian of the lattice energy functional becomes…
Crystal structure modeling with graph neural networks is essential for various applications in materials informatics, and capturing SE(3)-invariant geometric features is a fundamental requirement for these networks. A straightforward…
We compare within an unifying formalism the dynamical properties of modulated and composite aperiodic (incommensurate) crystals. We discuss the concept of inner polarization and we define an inner polarization parameter beta that…
When a system has more than one stable state, how can the stability of these states be compared? This deceptively simple question has important consequences for ecosystems, because systems with alternative stable states can undergo dramatic…
Crystal Structure Prediction (CSP) of molecular crystals plays a central role in applications, such as pharmaceuticals and organic electronics. CSP is challenging and computationally expensive due to the need to explore a large search space…
We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant…
Analytic expressions for the energy eigenvalues and eigenfunctions of a one-dimensional harmonic crystal are obtained. The average energy and density profiles are obtained numerically as a function of temperature. A surprisingly large…
Detection of crystal structures from particle positions of crystalline assemblies formed in computer simulations is an unsolved problem. The standard protocol, formulated in the reciprocal space, for structure determination from…
Dynamical density functional simulations reveal structural aspects of crystal nucleation in undercooled liquids: the first appearing solid is amorphous, which promotes the nucleation of bcc crystals, but suppresses the appearance of the fcc…
Charged colloidal crystals exhibit a subtle interplay between electrostatic screening and elastic deformation. In an anisotropic elastic medium the coupling between dilation and the local ionic environment becomes direction dependent,…
In the study of crystal nucleation via computer simulations, hard spheres are arguably the most extensively explored model system. Nonetheless, even in this simple model system, the complex thermodynamics of crystal nuclei can sometimes…
We consider the theory of fluctuations of a colloidal solid observed in a confocal slice. For a cubic crystal we study the evolution of the projected elastic properties as a function of the anisotropy of the crystal using numerical methods…
This paper shows by computer simulations that some crystalline systems have curves in their thermodynamic phase diagrams, so-called isomorphs, along which structure and dynamics in reduced units are invariant to a good approximation. The…
Friction is one of the fundamental issues in physics, mechanics and material science with lots of practical applications. However, the understanding of macroscopic friction phenomena from microscopic aspect is still on the way. In this…
We report a study of the phase behavior of multiple-occupancy crystals through simulation. We argue that in order to reproduce the equilibrium behavior of such crystals it is essential to treat the number of lattice sites as a constraining…
Experimental data and the principles of quantum mechanics suggest that a crystal is a condensate of `wavicles' enclosed in a box, where `wavicle' denotes the indefinite wave-particle status of the microscopic constituents. When it is not…
The relative stability of three-dimensional icosahedral quasicrystals in multi-component systems has been investigated based on a coupled-mode Swift-Hohenberg model with two-length-scales. A recently developed projection method, which…
Obtaining the free energy of large molecules from quantum mechanical energy functions is a longstanding challenge. We describe a method that allows us to estimate, at the quantum mechanical level, the harmonic contributions to the…
The properties of crystals consisting of several components can be widely tuned. Often solid solutions are produced, where substitutional or interstitional disorder determines the crystal thermodynamic and mechanical properties. The…
The molecular structures of amorphous silica and crystalline quartz are used to predict their intrinsic strength and fracture toughness together with the theoretical strength of silicon dioxide. At the atomic scale, the amorphous silica is…