相关论文: Predicting synthesis window of beta-TaON with ther…
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…
In efforts to determine phase transitions in the disintegration of highly excited heavy nuclei, a popular practice is to parametrise the yields of isotopes as a function of temperature in the form $Y(z)=z^{-\tau}f(z^{\sigma}(T-T_0))$, where…
This work examines the oxygenation process of polycrystalline powder of YBa$_2$Cu$_3$O$_{6+\delta}$ superconductor material through constant temperature thermogravimetric analysis. Starting from completely deoxygenated samples ($\delta$ =…
Defined substoichiometric titanium oxides (Ti$_x$O$_{2x-1}$ with $3 < x < 10$) called Magneli phases have been investigated mostly for their unusual high conductivity and metal-like behavior. In photocatalysis, Magneli phase containing…
There currently exist no quantitative methods to determine the appropriate conditions for solid-state synthesis. This not only hinders the experimental realization of novel materials but also complicates the interpretation and understanding…
Materials that exhibit zero thermal expansion have numerous applications, ranging from everyday ceramic hobs to telescope mirrors to devices in optics and micromechanics. These materials include glass ceramics containing crystal phases with…
This work proposes an extension of phase change and latent heat models for the simulation of metal powder bed fusion additive manufacturing processes on the macroscale and compares different models with respect to accuracy and numerical…
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…
We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram, for a given potential energy function,…
The problem of photonic phase transition for the system of a two-level atomic ensemble interacting with a quantized single-mode electromagnetic field in the presence of optical collisions (OC) is considered. We have shown that for large and…
Ultrafast photoexcitation is an emerging route to selective control of phase transitions. However, it is difficult to determine which modes govern the transformation and how effectively they are targeted by photoexcitation. This is…
Aqueous hydrolysis is used to chemically recycle polyethylene terephthalate (PET) due to the production of high-quality terephthalic acid (TPA), the PET monomer. PET hydrolysis depends on various reaction conditions including PET size,…
Quantum simulation of quasicrystals in synthetic bosonic matter now paves the way to the exploration of these intriguing systems in wide parameter ranges. Yet thermal fluctuations in such systems compete with quantum coherence, and…
Phase relations in the B-BN system have been studied ex situ and in situ at pressures 2-20 GPa and temperatures up to 2800 K. The evolution of topology of the B-BN phase diagram has been investigated up to 24 GPa using models of…
Some uncertainties are discussed on the high-temperature phase boundaries and critical point parameters for gas-liquid phase transition in silica (SiO2). The thermal and caloric phase diagrams are compared and examined as being predicted by…
Molecular dynamics simulations have been extensively used to predict thermal properties, but simulating different phases with similar precision using a unified force field is often difficult, due to the lack of accurate and transferrable…
Accurate phase diagram calculation from molecular dynamics requires systematic treatment and convergence of statistical averages. In this work we propose a Gaussian process regression based framework for reconstructing the free energy…
GaN is a wide-bandgap semiconductor used in high-efficiency LEDs and solar cells. The solid is produced industrially at high chemical purities by deposition from a vapour phase, and oxygen may be included at this stage. Oxidation represents…
High-through computational thermodynamic approaches are becoming an increasingly popular tool to uncover novel compounds. However, traditional methods tend to be limited to stability predictions of stoichiometric phases at absolute zero.…
Phase change thermal diodes (PCTD) suffer from fairly low thermal rectification ratio, which hampers their widespread utilization as thermal management and control units for cutting-edge technologies, encompassing photovoltaics,…