Related papers: Force Field-Agnostic Phase Classification of Zeoli…

The coexistence of different ferroelectric phases enables the tunability of the macroscopic properties and extensive applications from piezoelectric transducers to nonvolatile memories. Here we develop a thermodynamic model to predict the…

Despite the intense activity at the electronic and atomistic resolutions, coarse grained (CG) modeling of MOFs remains largely unexplored. One of the main reasons for this is the lack of adequate CG force fields. In this work, we present…

We investigate the efficient learning of magnetic phases using artificial neural networks trained on synthetic data, combining computational simplicity with physics-informed strategies. Focusing on the diluted Ising model, which lacks an…

Zeolites are inorganic materials known for their diversity of applications, synthesis conditions, and resulting polymorphs. Although their synthesis is controlled both by inorganic and organic synthesis conditions, computational studies of…

This study addresses microstructure selection mechanisms in rapid solidification, specifically targeting the transition from cellular/dendritic to planar interface morphologies under conditions relevant to additive manufacturing. We use a…

Designing metal-organic frameworks (MOFs) synthesis protocols is currently largely driven by trial-and-error, since we lack fundamental understanding of the molecular level mechanisms that underlie their self-assembly processes. Previous…

Phase transitions among Mg2SiO4 and its high-pressure polymorphs (wadsleyite and ringwoodite) are central to mantle dynamics and deep-mantle material cycling. However, the locations and Pressure-Temperature (P-T) dependences of these phase…

An investigation of the pressure induced phase transition from the scheelite phase (I41/a, Z=4) to the fergusonite-like phase (I2/a, Z=4)/LaTaO(P21/c, Z=4) of LiYF4 is presented. Employing density functional theory (DFT) within the…

Analysis of ion-kinetic instabilities in solar wind plasmas is crucial for understanding energetics and dynamics throughout the heliosphere, as evident from spacecraft observations of complex ion velocity distribution functions (VDFs) and…

Realistic finite temperature simulations of matter are a formidable challenge for first principles methods. Long simulation times and large length scales are required, demanding years of compute time. Here we present an on-the-fly machine…

A new potential class of nanolaminated and structurally complex materials, herein conceived as the Zigzag IntermetAllic (ZIA) phases, is proposed. A study of the constituent phases of a specific Nb--Si--Ni intermetallic alloy revealed that…

Polymers are a versatile class of materials with widespread industrial applications. Advanced computational tools could revolutionize their design, but their complex, multi-scale nature poses significant modeling challenges. Conventional…

Iron phosphate glasses (IPG) have been proposed as futuristic glass material for nuclear waste immobilization, anode material for lithium batteries and also as bioactive glass. In the last decade, there have been attempts to propose…

We use phase field simulations to study composites made of two different ferroelastics (e.g., two types of martensite). The deformation of one material due to a phase transformation can elastically affect the other constituent and induce it…

Studying the effect of high pressure (exceeding 10 kbar) on the structure of solids allows to gain deeper insight in the mechanism governing crystal structure stability. Here we report a study on the high-pressure behaviour of zinc…

In condensed matter physics and materials science, predicting material properties necessitates understanding intricate many-body interactions. Conventional methods such as density functional theory (DFT) and molecular dynamics (MD) often…

We introduce a novel classification framework, ZClassifier, that replaces conventional deterministic logits with diagonal Gaussian-distributed logits. Our method simultaneously addresses temperature scaling and manifold approximation by…

We introduce the forcing model of IZFA (Intuitionistic Zermelo-Fraenkel set theory with Atoms) for every Grothendieck topology and prove that the topos of sheaves on every site is equivalent to the category of 'sets in this forcing model'.

Covalent Organic Frameworks (COFs) are versatile two-dimensional (2D) materials for flexible electronics, catalysis, and sensing, owing to their tunable architectures and large surface areas. However, like most materials, COFs inevitably…

Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…