相关论文: Effect of Pore Formation on Redox-Driven Phase Tra…
Steel sheets are manufactured from slabs produced in continuous casting, which inevitably results in a porous initial microstructure. These pores are nuclei for ductile damage and need to be closed during rolling in regard of the strict…
Atomistic simulations are employed to study structural evolution of pore ensembles in binary glasses under periodic shear deformation with varied amplitude. The consideration is given to porous systems in the limit of low porosity. The…
A study has been performed using a crystal plasticity based finite element method to understand the effect of various stress states and crystal orientations with respect to loading direction for FCC single crystals in both hydrogenated and…
Using ab-initio density functional theory we study the role of interstitial hydrogen on the energetics of the phase transformation of iron from bcc to hcp along Bain's pathway. The impurity creates an internal stress field that can be…
In this paper we study, both with theoretical and experimental approach, the effect of iron doping in zirconia. Combining density functional theory (DFT) simulations with the experimental characterization of thin films, we show that iron is…
We study the dynamics of flow-networks in porous media using a pore-network model. First, we consider a class of erosion dynamics assuming a constitutive law depending on flow rate, local velocities, or shear stress at the walls. We show…
Liquid dropout and retention in gas-condensate reservoirs, specially in the near wellbore region, obstruct gas flowing paths and impact negatively the produced fluid volume and composition. Yet, condensate banking forecasting is commonly…
This study demonstrates the significant effect of the recoil pressure and Marangoni convection in laser powder bed fusion (L-PBF) of 316L stainless steel. A three-dimensional high fidelity powder-scale model reveals how the strong dynamical…
Activation barriers associated with ion diffusion and chemical reactions are vital to understand and predict a wide range of phenomena, such as material growth, ion transport, and catalysis. In the calculation of activation barriers for…
The application of stress to multiphase solid-liquid systems often results in morphological instabilities. Here we propose a solid-solid phase transformation model for roughening instability in the interface between two porous materials…
We report molecular dynamics simulation studies addressing the effects of pore connectivity on the dynamics of two representative fluids CO$_2$ and ethane in silicalite by systematically varying the degree of pore connectivity through…
Two different microscopic phases have been observed via inelastic neutron scattering for superfluid helium confined within highly monodisperse, smooth, and unidimensional silica pores. When the helium forms a thin film on the pore walls, it…
Cobalt-porphyrin catalyzed reductive decomposition of CO2 to CO is investigated based on Koper's water facilitated CO2 reduction mechanism using a simple but accurate protocol based on thermodynamics. In our protocol, accurate predictions…
The experimental results presented in this paper show the influence of the elastic deformation of porous solids on the adsorption process. With p+-type porous silicon formed on highly boron doped (100) Si single crystal, we can make…
Metal additive manufacturing has gained extensive attention from research institutes and companies to fabricate intricate parts and functionally graded materials. However, the porosity of the as-built part deteriorates the mechanical…
Biredox ionic liquids are a new class of functionalized electrolytes that may play an important role in future capacitive energy storage devices. By allowing additional storage of electrons inside the liquids, they can improve device…
We analyze thermodynamics of water samples confined in nanopores and prove that although the freezing temperature can be dramatically lower, the suppression of the ice nucleation leading to the freezing temperature depression is a truly…
The effects of wet chemical processing conventionally employed in device fabrication standards are systematically studied on molybdenum oxide (MoOx) ultra-thin films. We have combined x-ray photoelectron spectroscopy (XPS), angle resolved…
Using density-functional theory we assess the stability of bulk and surface oxides of the late 4d transition metals in a ``constrained equilibrium'' with a gas phase formed of O2 and CO. While the stability range of the most stable bulk…
A fluid in a pore can form diverse heterogeneous structures. We combine a capillary description with the cubic-plus-association equation of state to study the thermodynamic stability of droplets, bubbles and films of water at 358 K in a…