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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…
Quantum materials represent one of the most promising frontiers in the quest for faster, lightweight, energy efficient technologies. However, their inherent complexity and rich phase landscape make them challenging to understand or…
We present a new method to evaluate vibrational free energies of atomic systems without a priori specification of an interatomic potential. Our model-agnostic approach leverages descriptors, high-dimensional feature vectors of atomic…
High-throughput methods enable accelerated discovery of novel materials in complex systems such as high-entropy alloys, which exhibit intricate phase stability across vast compositional spaces. Computational approaches, including Density…
While the ongoing search to discover new high-entropy systems is slowly expanding beyond metals, a rational and effective method for predicting "in silico" the solid solution forming ability of multi-component systems remains yet to be…
Fast prediction of the synthesizability conditions of materials remains challenging, even assuming synthesis under thermodynamic equilibrium. Approaches solely based on convex stability hulls neglect finite-temperature effects, while…
We build a comprehensive methodology for the fast computation of entropy across both solid and liquid phases. The proposed method utilizes a single trajectory of molecular dynamics (MD) to facilitate the calculation of entropy, which is…
Due to its proximity to room temperature and demonstrated high degree of temperature tunability, the metamagnetic ordering transition in FeRh is attractive for novel high-performance computing devices seeking to use magnetism as the state…
The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…
Melting properties are critical for designing novel materials, especially for discovering high-performance, high-melting refractory materials. Experimental measurements of these properties are extremely challenging due to their high melting…
We describe an ab-initio Disordered Local Moment Theory for materials with quenched static compositional disorder traversing first order magnetic phase transitions. It accounts quantitatively for metamagnetic changes and the magnetocaloric…
In the last decade, the use of Machine and Deep Learning (MDL) methods in Condensed Matter physics has seen a steep increase in the number of problems tackled and methods employed. A number of distinct MDL approaches have been employed in…
The ability to predict the composition- and temperature-dependent stability of refractory complex concentrated alloys (RCCAs) is vital to the design of high-temperature structural alloys. Here, we present a model based on first-principles…
We perform density functional calculations to investigate the structure of the inter-metallic alloy FeRh under epitaxial strain. Bulk FeRh exhibits a metamagnetic transition from a low-temperature antiferromagnetic (AFM) phase to a…
Recent progress on caloric effects are reviewed. The application of external stimuli such as magnetic field, hydrostatic pressure, uniaxial stress and electric field give rise respectively to magnetocaloric, barocaloric, elastocaloric and…
Ruthenium-based B2 intermetallics are promising for refractory superalloys but are limited by the trade-off between high thermodynamic stability and elastic precipitation strain. We present a physics-guided machine learning framework…
In this paper we study the thermal effective behaviour for 3D multiphase composite material consisting of three isotropic phases which are the matrix, the inclusions and the coating media. For this purpose we use an accelerated FFT-based…
We present adaptive finite element simulations of dendritic and eutectic solidification in binary and ternary alloys. The computations are based on a recently formulated phase-field model that is especially appropriate for modelling…
By combination of two independent approaches, nuclear resonant inelastic X-ray scattering and first-principles calculations in the framework of density functional theory, we determine the element-resolved vibrational density of states in…
We demonstrate an efficient and accurate, general-purpose first-principles blueprint for calculating anharmonic vibrational free energy and predicting structural phase transition temperatures of solids. Thermodynamic integration is…