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Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…
We report an interpretation method for deep learning models that allows us to handle high-dimensional spectral data in materials science. The proposed method uses feature extraction and clustering analysis to categorize materials into…
A very active area of materials research is to devise methods that use machine learning to automatically extract predictive models from existing materials data. While prior examples have demonstrated successful models for some applications,…
The long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations typically treat generic, simplified models, experiments deal…
Disordered elemental semiconductors, most notably a-C and a-Si, are ubiquitous in a myriad of different applications. These exploit their unique mechanical and electronic properties. In the past couple of decades, density functional theory…
Designing polymers with high intrinsic thermal conductivity (TC) is critically important for the thermal management of organic electronics and photonics. However, this is a challenging task owing to the diversity of the chemical space and…
Coarse-grained modeling in molecular simulations serves not only to extend accessible time and length scales beyond atomistic limits, but also to reduce high-dimensional chemical data to low-dimensional representations that expose the…
Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training data. However, generation of an accurate and robust training…
This paper compares two approaches for investigating the near-surface composition profile that results from surface segregation in the so-called Cantor alloy, an equi-molar alloy of CoCrFeMnNi. One approach consists of atomistic computer…
Pb(Mg1/3Nb2/3)O3-PbTiO3 solid solution (PMN(1-x)-PTx) ceramics with 0 <x<1 have been prepared by homo-epitaxial templated grain growth (HTGG) using cubic PMN-PT single crystal seeds as templates and nanoparticles for thes ceramic matrix.…
Photonic sintering (PS) offers an ultra-fast, contact-free alternative to conventional sintering and has demonstrated its potential for enhancing the sinterability of acceptor-doped barium zirconate (BZY) ceramics. However, a central…
Materials with bespoke properties have long been identified by computational searches, and their experimental realisation is now coming within reach through autonomous laboratories. Scattering experiments are central to verifying the atomic…
Polaritonic lattices offer a unique testbed for studying nonlinear driven-dissipative physics. They show qualitative changes of a steady state as a function of system parameters, which resemble non-equilibrium phase transitions. Unlike…
Plasma etching, a critical process in semiconductor fabrication, utilizes hydrofluorocarbons both as etchants and as precursors for carbon film formation, where precise control over film growth is essential for achieving high…
When two types of side chains (A,B) are densely grafted to a (stiff) backbone and the resulting bottle-brush polymer is in a solution under poor solvent conditions, an incompatibility between A and B leads to microphase separation in the…
In this work, a novel ring polymer representation for multi-level quantum system is proposed for thermal average calculations. The proposed presentation keeps the discreteness of the electronic states: besides position and momentum, each…
Mechanical properties of steels are significantly enhanced by retained austenite. Particularly, it has been shown that a recently developed heat-treatment technique called Quenching and Partitioning (Q\&P) stabilises austenite effectively.…
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…
Synchrotron x-ray powder diffraction measurements have been performed on unpoled ceramic samples of (1-x)PbMg(1/3)Nb(2/3)O3-xPbTiO3 (PMN-xPT) with 30%<= x<= 39% as a function of temperature around the morphotropic phase boundary (MPB),…
Vitrimer is an emerging class of sustainable polymers with self-healing capabilities enabled by dynamic covalent adaptive networks. However, their limited molecular diversity constrains their property space and potential applications.…