Related papers: Predicting challenging phase transitions with Baye…
Temperature-dependent transport data, including diffusion coefficients and ionic conductivities, are routinely analysed by fitting empirical models such as the Arrhenius equation. These fitted models yield parameters such as the activation…
The emergent photoactive materials through photochemistry make it possible to directly convert photon energy to mechanical work. There is much recent work in developing appropriate materials and a promising new system is semi-crystalline…
Determining the stability of molecules and condensed phases is the cornerstone of atomistic modelling, underpinning our understanding of chemical and materials properties and transformations. Here we show that a machine learning model,…
Quantitative descriptions of the structure-thermal property correlation have been a bottleneck in designing materials with superb thermal properties. In the past decade, the first-principles phonon calculations using density functional…
Thermoelectric materials can achieve direct energy conversion between electricity and heat, thus can be applied to waste heat harvesting and solid-state cooling. The discovery of new thermoelectric materials is mainly based on experiments…
Thermoelectric materials can be used to construct devices which recycle waste heat into electricity. However, the best known thermoelectrics are based on rare, expensive or even toxic elements, which limits their widespread adoption. To…
Since model bias and associated initialization shock are serious shortcomings that reduce prediction skills in state-of-the-art decadal climate prediction efforts, we pursue a complementary machine-learning-based approach to climate…
This work demonstrates how first-principles thermodynamic research within a Bayesian framework can quantify and propagate uncertainties to downstream thermodynamic calculations. To address the issue of Bayesian prior selection, knowledge of…
We introduce an open-source, fully atomistic second-principles interatomic potential for lead titanate (PbTiO3), a benchmark ferroelectric material known for its strong polarization and hightemperature phase transitions. While density…
The combination of data science and materials informatics has significantly propelled the advancement of multi-component compound synthesis research. This study employs atomic-level data to predict miscibility in binary compounds using…
Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid phase and a polar semiconducting solid. As a consequence, it is…
The assessment of the thermal properties of walls is essential for accurate building energy simulations that are needed to make effective energy-saving policies. These properties are usually investigated through in-situ measurements of…
The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…
Ferroelectric perovskites have been ubiquitously applied in piezoelectric devices for decades, among which, eco-friendly lead-free (K,Na)NbO3-based materials have been recently demonstrated to be an excellent candidate for sustainable…
Thermoelectric materials can generate electricity directly utilizing heat and thus, they are considered to be eco-friendly energy resources. The thermoelectric efficiency at low temperatures is impractically small, except only a few bulk…
Machine learning (ML) force fields have emerged as a powerful tool for computing materials properties at finite temperatures, particularly in regimes where traditional phonon-based perturbation theories fail or cannot be extended beyond the…
Double perovskite halides are emerging as promising materials for a wide range of applications, particularly in renewable energy technologies such as solar cell devices, thereby contributing to addressing global energy demands. In this…
Halide vacancies are the dominant point defects in perovskites with VCl identified as a detrimental trap for the optoelectronic performance of CsPbCl3, with applications ranging from photodetectors to solar cells. Understanding these…
Phase transitions in CsPbCl$_3$ crystals have been explored by photoacoustic (PA) method in a wide temperature range of 150--300 K. The PA signals, induced by ns-pulsed laser excitation of electronic states and detected with a piezoelectric…
Crystal dislocation dynamics, especially at high temperatures, represents a subject where experimental phenomenological input is commonly required, and parameter-free predictions, starting from quantum methods, have been beyond reach. This…