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Traditionally, alloying and thermal treatment are considered as the main tools for design of new materials. Application of first-principles simulations can significantly accelerate the process of materials design, however, to account for…
Understanding electrochemical interfaces at a microscopic level is essential for elucidating important electrochemical processes in electrocatalysis, batteries and corrosion. While \textit{ab initio} simulations have provided valuable…
An interatomic potential for Al-Tb alloy around the composition of Al90Tb10 was developed using the deep neural network (DNN) learning method. The atomic configurations and the corresponding total potential energies and forces on each atom…
Artificial Intelligence (AI) has become an exceptionally powerful tool for analyzing scientific data. In particular, attention-based architectures have demonstrated a remarkable capability to capture complex correlations and to furnish…
The classical method of determining the atomic structure of complex molecules by analyzing diffraction patterns is currently undergoing drastic developments. Modern techniques for producing extremely bright and coherent X-ray lasers allow a…
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…
Though offering unprecedented pathways to molecular dynamics (MD) simulations of technologically-relevant materials and conditions, machine-learning interatomic potentials (MLIPs) are typically trained for ``simple'' materials and…
We investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a transferable machine-learning potential…
The sustainable production of many bulk chemicals relies on heterogeneous catalysis. The rational design or improvement of the required catalysts critically depends on insights into the underlying mechanisms at the atomic scale. In recent…
Refractory high-entropy alloys (RHEAs) are a promising class of alloys that show elevated-temperature yield strengths and have potential to use as high-performance materials in gas turbine engines. However, exploring the vast RHEA…
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…
Predicting the critical temperature $T_c$ of new superconductors is a notoriously difficult task, even for electron-phonon paired superconductors for which the theory is relatively well understood. Early attempts by McMillan and Allen and…
Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…
Many important physical processes have dynamics that are too complex to completely model analytically. Optimisation of such processes often relies on intuition, trial-and-error, or the construction of empirical models. Machine learning…
High-entropy alloys (HEAs) have attracted increasing attention due to their unique structural and functional properties. In the study of HEAs, thermodynamic properties and phase stability play a crucial role, making phase diagram…
We demonstrate that the melting points and other thermodynamic quantities of the alkali metals can be calculated based on static crystalline properties. To do this we derive analytic interatomic potentials for the alkali metals fitted…
High-entropy pyrochlore oxides possess ultra-low thermal conductivity and excellent high-temperature phase stability, making them promising candidate for next-generation thermal barrier coating (TBC) materials. However, reliable predictive…
Despite an artificial intelligence-assisted modeling of disordered crystals is a widely used and well-tried method of new materials design, the issues of its robustness, reliability, and stability are still not resolved and even not…
High Nb-containing TiAl alloys exhibit exceptional high-temperature strength and room-temperature ductility, making them widely used in hot-section components of automotive and aerospace engines. However, the lack of accurate interatomic…
In this paper, a synergistic computational/experimental approach is presented for the rapid discovery and characterization of novel alloys within the compositionally complex (i.e., "medium/high entropy") refractory alloy space of…