相关论文: CALPHAD-based modelling of the temperature-composi…
A growing body of experimental work indicates that physical vapor deposition provides an effective route for preparation of stable glasses, whose properties correspond in some cases to those expected for glasses that have been aged for…
Superconducting thin films have been prepared in a two-step in-situ process, using the Mg-B plasma generated by pulsed laser ablation. The target was composed of a mixture of Mg and MgB2 powders to compensate for the volatility of Mg and…
The thermodynamics of point defects is crucial for determining the functional properties of materials. Defect stability is typically assessed using grand-canonical defect formation energy, which requires deducing the equilibrium chemical…
The dynamic and static properties of a supercooled (non-entangled) polymer melt are investigated via molecular dynamics (MD) simulations. The system is confined between two completely smooth and purely repulsive walls. The wall-to-wall…
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…
Thin aluminum oxide films were deposited by a new and simple physicochemical method called chemical liquid phase deposition (CLD) on semiconductor materials. Aluminum sulfate with crystallized water and sodium bicarbonate were used as…
The monograph summarizes the studies of the temperature limits for the existence of a supercooled liquid phase of the components of nanodisperse structures. Original in situ methods for studying supercooling during crystallization in…
Modeling phase change problems numerically is vital for understanding many natural (e.g., ice formation, steam generation) and engineering processes (e.g., casting, welding, additive manufacturing). Almost all phase change materials (PCMs)…
Phase diagram of Np-U-Zr, a key ternary alloy system of relevance for metallic nuclear fuels, is still largely undetermined. Here a thermodynamic model for the Np-U-Zr system is developed based on Muggianu extrapolation of our models for…
Infrared thermography is a powerful tool for studying liquid-to-vapor phase change processes. However, its application has been limited in the study of vapor-to-liquid phase transitions due to the presence of complex liquid dynamics,…
Understanding the mechanisms involved in chemical vapour deposition (CVD) synthesis of atomically thin transition metal dichalcogenides (TMDCs) requires the precise control of numerous growth parameters. All the proposed mechanisms and…
Thermal multi-phase flow simulations are indispensable to understanding the multi-scale and multi-physics phenomena in metal additive manufacturing (AM) processes, yet accurate and robust predictions remain challenging. This book chapter…
Atomistic modeling of thin-film processes provides an avenue not only for discovering key chemical mechanisms of the processes but also to extract quantitative metrics on the events and reactions taking place at the gas-surface interface.…
In this paper, we report the growth of NaxCoO2 thin films by pulsed-laser deposition (PLD). It is shown that the concentration of sodium is very sensitive to the substrate temperature and the target-substrate distance due to the evaporation…
The thermodynamic description of the (LiF, NaF, KF, CrF2)-CrF3 systems has been revisited, aiming for a better understanding of the effects of Cr on the FLiNaK molten salt. First-principles calculations based on density functional theory…
In literature it has been reported that the gamma-phase PVDF film is formed from dimethyl sulfoxide (DMSO) solvents regardless of preparation temperature. In this report the crystallization of both alpha and gamma phase from DMSO solvent by…
During the growth of metal thin films on dielectric substrates at a given deposition temperature T, the film's morphology is conditioned by the magnitude and asymmetry of up- and downhill diffusion. Any severe change of this mechanism leads…
Chemical vapor deposition (CVD) is a widely used technique to grow solid materials with accurate control of layer thickness and composition. Under mass-transport-limited conditions, the surface of thin films thus produced grows in an…
We develop a framework for on-the-fly machine learned force field (MLFF) molecular dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ an MLFF scheme based on the kernel method and Bayesian linear regression, with…
This work presents a comparison of the structural, chemical and electronic properties of multi-layer graphene grown on SiC(000-1) by using two different growth approaches: thermal decomposition and chemical vapor deposition (CVD). The…