Related papers: Force Field-Agnostic Phase Classification of Zeoli…
The discovery of Metal-Organic Frameworks (MOFs) with application-specific properties remains a central challenge in materials chemistry, owing to the immense size and complexity of their structural design space. Conventional computational…
This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases of d-block elements. In exhaustive detail, we contrast the performance of force, energy, and stress…
We introduce a novel scheme for the mechanistic investigation of solid-solid phase transitions, which we dub \textit{metashooting}. Combining transition path sampling molecular dynamics and metadynamics, this scheme allows for both a…
Iron oxides and oxyhydroxides are challenging to model computationally as competing phases may differ in formation energies by only several kJ/mol, they undergo magnetization transitions with temperature, their structures may contain…
Optimizing the synthesis of zeolites and exploring novel frameworks offer pivotal opportunities and challenges in materials design. While inverse design proves highly effective for simpler crystals, its application to intricate structures…
The advances of machine-learned force fields have opened up molecular dynamics (MD) simulations for compounds for which ab-initio MD is too resource-intensive and phenomena for which classical force fields are insufficient. Here we describe…
Much of our understanding of complex structures is based on simplification: for example, metal-organic frameworks are often discussed in the context of "nodes" and "linkers", allowing for a qualitative comparison with simpler inorganic…
An anyon-chain-like lattice model with symmetry described by the Ising fusion category is studied. Combining numerical and analytical studies, we uncover a rich phase diagram that contains three phases: a symmetric critical phase and two…
Synthesizing distinct phases and controlling the crystalline defects in them are key concepts in materials and process design. These approaches are usually described by decoupled theories, with the former resting on equilibrium…
Ionic Liquids feature thermophysical properties that are of interest in solvents, energy storage materials and tenable lubrication applications. Recently, a series of coarse grained (CG) models was developed to investigate…
Motivated by its relation to an $\cal{NP}$-hard problem, we analyze the ground state properties of anti-ferromagnetic Ising-spin networks embedded on planar cubic lattices, under the action of homogeneous transverse and longitudinal…
The nature of an atom in a bonded structure -- such as in molecules, in nanoparticles or solids, at surfaces or interfaces -- depends on its local atomic environment. In atomic-scale modeling and simulation, identifying groups of atoms with…
Advanced wavefront sensors (WFS) are essential for enabling new science cases for telescopes that utilize adaptive optics (AO) systems. While complex field WFS -- those that estimate the electric field phase and amplitude through…
Phase transitions in the three-dimensional diluted Ising antiferromagnet in an applied magnetic field are analyzed numerically. It is found that random magnetic field in a system with spin concentration below a certain threshold induces a…
In piezoelectric ceramics the changes in the phase stabilities versus stress and temperature in the vicinity of the phase boundary play a central role. The present study was dedicated to the classical piezoelectric, lead-zirconate-titanate…
The accuracy of atomistic simulations depends on the precision of force fields. Traditional numerical methods often struggle to optimize the empirical force field parameters for reproducing target properties. Recent approaches rely on…
We apply unsupervised learning techniques to classify the different phases of the $J_1-J_2$ antiferromagnetic Ising model on the honeycomb lattice. We construct the phase diagram of the system using convolutional autoencoders. These neural…
Phase field crystals (PFC) are a tool for simulating materials at the atomic level. They combine the small length-scale resolution of molecular dynamics (MD) with the ability to simulate dynamics on mesoscopic time scales. We show how PFC…
Phase-field methods offer a versatile computational framework for simulating large-scale morphological evolution. However, the applicability and predictability of phase-field models are inherently limited by their ad hoc nature, and there…
It is found that all the zigzag chains except the nonmagnetic (NM) Ni and antiferromagnetic (AF) Fe chains which form a twisted two-legger ladder, look like a corner-sharing triangle ribbon, and have a lower total energy than the…