Related papers: Force Field-Agnostic Phase Classification of Zeoli…
A string of trapped ions at zero temperature exhibits a structural phase transition to a zigzag structure, tuned by reducing the transverse trap potential or the interparticle distance. The transition is driven by transverse, short…
We apply various unsupervised machine learning methods for phase classification to investigate the finite-temperature phase diagram of the spinless Falicov-Kimball model in two dimensions. Using only particle occupation snapshots from Monte…
We carry out a theoretical study on the isotropic-nematic phase transition and phase separation in amyloid fibril solutions. Borrowing the thermodynamic model employed in the study of cylindrical micelles, we investigate the variations in…
Synthetic antiferromagnets with strong perpendicular anisotropy can be modeled by layered Ising antiferromagnets. Accounting for the fact that in the experimental systems the ferromagnetic layers, coupled antiferromagnetically via spacers,…
Dendritic growth, and the formation of material microstructure in general, necessarily involves a wide range of length scales from the atomic up to sample dimensions. The phase field approach of Langer, enhanced by optimal asymptotic…
Wide band gap materials are particularly relevant at high temperatures. The band gap shrinkage at higher temperatures prevents device applications with narrow band gap semiconductors. Considering $\alpha$-phase strontium cyanurate as a…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
Investigating the potential benefits of the use of magnetic fields in Inertial Confinement Fusion (ICF) experiments has given rise to new experimental platforms like the Magnetized Liner Inertial Fusion (MagLIF) approach at the Z-machine…
We use various topological operations to systematically study phase transitions between theories with $\mathbb{Z}_2$ and time reversal symmetry in two spacetime dimensions. The phases (and accompanying CFTs) we consider come in two types -…
Zirconium (Zr) is an important engineering material with numerous practical applications. It undergoes martensitic $\alpha$ to $\omega$ phase transformation (PT) at pressures that vary from 0.67 GPa to 17 GPa under different loading…
We study the field-induced quantum phase transitions (QPT) and the relevant magnetic properties of a spin-1/2 two-leg integrable spin ladder (ISL), of which the system parameters in bridging to the real compounds are determined by setting…
In this work, a numerical simulation framework is presented based on the Phase Field Method that is able to capture the evolution of heterogeneous metallic microstructures during solidification. The involved physics can prove especially…
Neural Signed Distance Functions (SDFs) excel at reconstructing watertight manifolds but fail on thin structures and open boundaries due to strict inside--outside constraints. Conversely, Unsigned Distance Fields (UDFs) accommodate general…
An InfoCGAN neural network is trained on 2-dimensional square Ising configurations conditioned on the external applied magnetic field and the temperature. The network is composed of two main sub-networks. The generator network learns to…
Zeolites, as representative porous materials, possess intricate three-dimensional frameworks that endow them with high surface areas and remarkable catalytic properties. There are a few factors that give a huge influence on the catalytic…
Classical force fields (FF) based on machine learning (ML) methods show great potential for large scale simulations of materials. MLFFs have hitherto largely been designed and fitted for specific systems and are not usually transferable to…
We present a comparative study of the high-pressure behaviours of the nuclear waste immobilisation materials zirconolite-2M, -4M, -3O, and -3T. The materials are studied under high-pressure conditions using synchrotron powder X-ray…
While free fermion topological crystalline insulators have been largely classified, the analogous problem in the strongly interacting case has been only partially solved. In this paper, we develop a characterization and classification of…
The urgent need for sustainable and innovative approaches to mitigate the increasing levels of atmospheric CO$_2$ necessitates the development of efficient methods for its removal. In this study, we focus on the synthesis and…
We recently proposed a high-pressure and high-temperature P-62m-symmetry polymorph for CaF2 on the basis of ab-initio random structure searching and density-functional theory calculations [Phys. Rev. B 95, 054118 (2017)]. We revisit this…