相关论文: Predicting synthesis window of beta-TaON with ther…

This paper will discuss simulations of the full ionization process (i.e. plasma burn-through), fundamental to creating high temperature plasma. By means of an applied electric field, the gas is partially ionized by the electron avalanche…

We introduce a novel procedure for computing the (mu,T)-dependent pressure in continuum QCD; and therefrom obtain a complex phase diagram and predictions for thermal properties of the system, providing the in-medium behaviour of the trace…

Competition between decay and re-interaction of charged pions and kaons depends on the temperature/density profile of the upper atmosphere. The amplitude and phase of the variations depend on the minimum muon energy required to reach the…

We investigate the pressure-temperature ($p$-$T$) phase diagram of elemental lithium (Li) up to multiterapascal (TPa) pressures using ab-initio random structure search (AIRSS) and density functional theory (DFT). At zero temperature, beyond…

The photonics landscape encompasses a wide scope of material platforms, each optimized for specific functionalities, yet no platform meets the demands of all current and evolving photonic applications. While combining integrated photonics…

Quantitative prediction of thermodynamic properties in solution is essential for translating atomistic simulations into reliable chemical insight. As an exemplar system, the behaviour of CaCO$_3$ in water has been widely studied to…

The theoretical exploration of the phase diagrams of binary hydrides under pressure using \emph{ab initio} crystal structure prediction techniques coupled with first-principles calculations has led to the \emph{in silico} discovery of…

As an aid to the development of hydrogen separation membranes, we predict the temperature dependent phase diagrams using first principles calculations combined with thermodynamic principles. Our method models the phase diagram without…

We introduce an approach to calculate the thermodynamic oxidation and reduction potentials of semiconductors in aqueous solution. By combining a newly-developed ab initio calculation for compound formation energy and band alignment with…

Optical phase-matching involves establishing a proper phase relationship between the fundamental and generated waves to enable efficient optical parametric processes. It is typically achieved through either birefringence or periodically…

A beam of free alkali metal nanoparticles is produced by a condensation source, passed through a thermalizing tube adjustable over a broad temperature range, and ionized by tunable light. High stability of the particle flux and an automated…

The phase transition patterns displayed by a model of two coupled complex scalar fields are studied at finite temperature and chemical potential. Possible phenomena like symmetry persistence and inverse symmetry breaking at high…

We report a novel multi-scale simulation methodology to quantitatively predict the thermodynamic behaviour of polymer mixtures, that exhibit phases with broken orientational symmetry. Our system consists of a binary mixture of oligomers and…

Methane pyrolysis provides a scalable alternative to conventional hydrogen production methods, avoiding greenhouse gas emissions. However, high operating temperatures limit economic feasibility on an industrial scale. A major scientific…

An effective quasiparticle description of the thermodynamics of deconfined matter, compatible with both finite-temperature lattice data and the perturbative limit, is generalized to finite chemical potential. Within this approach, the…

First-principles simulations have been performed to investigate the phase stability of tantalum metal under high pressure and high temperature (HPHT). We searched its low-energy structures globally using our developed multi-algorithm…

Using the MALDI-TOF spectroscopy method, clusters of non-stoichiometric tantalum oxychlorides formed as a result of hydrolysis of nanoscale reaction products of tantalum pentachloride with acetylene and of interaction with oxygen and air…

Molecular Dynamics simulations are reported for the structural and thermodynamic properties of submonolayer xenon adsorbed on the $(111)$ surface of platinum for temperatures up to the (apparently incipient) triple point and beyond. While…

We present a simple unifying model for crystallization and melting temperatures by showing that homogeneous nucleation and phase transformations driven by thickening of pre-existing surface layers are limiting conditions of the more general…

The complexity of strongly correlated electron physics in vanadium dioxide is exemplified as its rich phase diagrams of all kinds, which in turn shed light on the mechanisms behind its various phase transitions. In this work, we map out the…