相关论文: CALPHAD-based modelling of the temperature-composi…
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.…
Chemical vapor deposition (CVD) is a powerful method employed for high quality monolayer crystal growth of 2D transition metal dichalcogenides with much effort invested toward improving the growth process. Here, we report a novel method for…
A dissipative particle dynamics (DPD) model for the quantitative simulation of biofilm growth controlled by substrate (nutrient) consumption, advective and diffusive substrate transport, and hydrodynamic interactions with fluid flow…
During the Leidenfrost effect, a stable vapor film can separate a hot solid from an evaporating liquid. Eventually, after formation and upon cooling, the vapor layer cannot be sustained and undergoes a violent collapse evidenced by…
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…
Using very long molecular dynamics simulation runs, temperature protocols spanning up to five orders of magnitude in time-scales are performed to investigate thermally activated structural relaxation in a model amorphous solid. The…
When thin films are grown on a substrate by chemical vapor deposition, the evolution of the first deposited layers may be described, on mesoscopic scales, by dynamical models of the reaction-diffusion type. For monoatomic layers, such…
A new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most…
Epitaxial MgB2 thick films were grown on Al2O3 substrates at 600 oC by using the hybrid physical chemical vapor deposition (HPCVD) technique. In order to obtain a high magnesium vapor pressure around the substrates, we used a special…
We investigate the effect that the temperature dependence of the crystal structure of a two dimensional organic charge-transfer salt has on the low-energy Hamiltonian representation of the electronic structure. For that, we determine the…
Formation of large volume fractions of Mn-Ni-Si precipitates (MNSPs) causes excess irradiation embrittlement of reactor pressure vessel (RPV) steels at high, extended-life fluences. Thus, a new and unique, semi-empirical cluster dynamics…
We present a phase-field crystal (PFC) model for solidification that accounts for thermal transport and a temperature-dependent lattice parameter. Elasticity effects are characterized through the continuous elastic field computed from the…
This work reports the peculiar properties of a graphene film prepared by the chemical vapor deposition (CVD) of ethylene in high vacuum on a well oriented and carefully cleaned Pt(111) crystal surface maintained at high temperature. In-situ…
Metal-polymer nanocomposites have been investigated extensively during the last years due to their interesting functional applications. They are often produced by vapor phase deposition which generally leads to the self-organized formation…
We introduce a meshfree collocation framework to model the phase change from liquid to vapor at or above the boiling point. While typical vaporization or boiling simulations focus on the vaporization from the bulk of the fluid, here we…
We apply a previously developed asymptotic model (J. Fluid. Mech. 915, A133 (2021)) to study instabilities of free surface films of nanometric thickness on thermally conductive substrates in two and three spatial dimensions. While the…
The present paper studies the effects of thermal radiation and mass diffusion on MHD flow over a vertical plate that applies time dependent shear to the fluid. This study is meant to provide framework for improved thermal system where…
The dynamic properties of fluid, including density, surface tension, diffusivity and viscosity, are temperature-dependent and can significantly influence the flow dynamics of mesoscopic non-isothermal systems. To capture the correct…
The metal-organic (MO) compound titanium(IV)-isopropoxide (Ti(OiPr)4, TTIP) has tremendous technological relevance for thin film growth and coating technologies, offering a low-temperature deposition route for titania and…
Stable non-crystalline toluene films of micrometer and nanometer thicknesses were grown by vapor deposition at distinct rates and probed by Fast Scanning Calorimetry. Fast scanning calorimetry is shown to be extremely sensitive to the…