相关论文: Predicting synthesis window of beta-TaON with ther…
We have studied thermodynamics of the Mg-B system with the modeling technique CALPHAD using a computerized optimization procedure. Temperature-composition, pressure-composition, and pressure-temperature phase diagrams under different…
Phase equilibria in the Al-Ti-Nb-Zr-Ta refractory complex concentrated alloy system were investigated using a high throughput experimental approach. A pseudo-ternary section of the quinary compositional space was prepared by a honeycomb…
We present a highly efficient workflow for designing semiconductor structures with specific physical properties, which can be utilized for a range of applications, including photocatalytic water splitting. Our algorithm generates candidate…
Since the internal temperature is less accessible than surface temperature, there is an urgent need to develop accurate and real-time estimation algorithms for better thermal management and safety. This work presents a novel framework for…
As candidate tritium breeder materials for use in the ITER helium cooled pebble bed, ceramic multiphasic compounds lying in the region of the quasi-binary lithium metatitanate- lithium orthosilicate system may exhibit mechanical and…
Synthesis is a major challenge in the discovery of new inorganic materials. Currently, there is limited theoretical guidance for identifying optimal solid-state synthesis procedures. We introduce two selectivity metrics, primary and…
We investigate the melting behavior of calcium oxide (CaO) under extreme conditions, a problem that remains poorly constrained due to experimental limitations despite its relevance for geophysical and technological applications. We develop…
Chalcogenides, which refer to chalcogen anions, have attracted considerable attention in multiple fields of applications, such as optoelectronics, thermoelectrics, transparent contacts, and thin film transistors. In comparison to oxide…
Modeling strongly correlated atoms demonstrates the possibility to prepare quantum superpositions that are robust against experimental imperfections and temperature. Such superpositions of vortex states are formed by adiabatic manipulation…
The optimization of secondary phase in thermoelectric(TE) materials can {helps in improvisation of material's efficiency}. Being a potential {contender} for lower temperature TE application, bismuth telluride(Bi$_2$Te$_3$) nanoparticles…
The phase relations in boron have been investigated at high pressure and high temperature using a multianvil apparatus, and the quenched sample has been analyzed by x-ray diffraction, Raman spectra and transmission electron microscopy. We…
The microstructure of the Ti-Al binary system is an area of great interest as it affects material properties and plasticity. Phase transformations induce microstructural changes; therefore, accurately modeling the phase transformations of…
We develop a phenomenological thermodynamic theory of ferroelectric BaTiO3 (BT) thin films epitaxially grown on cubic substrates using the Landau-Devonshire eight-order potential. The constructed "misfit-temperature" phase diagram is…
Motivated by the recent discovery of near-room temperature superconductivity in high-pressure superhydrides, we investigate from first-principles the high-pressure superconducting phase diagram of the ternary Ca-B-H system, using ab-initio…
Temporal analysis of products (TAP) reactors enable experiments that probe numerous kinetic processes within a single set of experimental data through variations in pulse intensity, delay, or temperature. Selecting additional TAP…
Oxynitrides are used in a variety of applications including photocatalysts, high-k dielectrics or wear-resistant coatings and often show intriguing multi-functionality. To accelerate the co-optimization of the relevant material properties…
We investigate via quantum molecular-dynamics simulations the thermophysical properties of shocked liquid ammonia up to the pressure 1.3 TPa and temperature 120000 K. The principal Hugoniot is predicted from wide-range equation of state,…
Phase-transition-based luminescent thermometers are characterized by two inherent limitations: a narrow thermal operating range and the presence of a hysteresis loop in the thermometric parameter. In this work, we demonstrate that…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
We study a system of 2D trapped bosons in a quasiperiodic potential via ab initio Path Integral Monte Carlo simulations, focusing on its finite temperature properties, which have not yet been explored. Alongside the superfluid, normal fluid…