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Continuum Model of Gas Uptake for Inhomogeneous Fluids
Ihm, Yungok,Cooper, Valentino R.,Vlcek, Lukas,Canepa, Pieremanuele,Thonhauser, Timo,Shim, Ji Hoon,Morris, James R. American Chemical Society 2017 The Journal of Physical Chemistry Part C Vol.121 No.33
<P>We describe a continuum model of gas uptake for inhomogeneous fluids (CMGIF) and use it to predict fluid adsorption in porous materials directly from gas-substrate interaction energies determined byfirst-principles calculations or accurate effective force fields. The method uses perturbation approach to correct bulk fluid interactions for local inhomogeneities caused by gas substrate interactions, and predicts local pressure and density of the adsorbed gas. The accuracy,and ihnitations of the model are tested by,comparison with the results of grand canonical Morit Carlo simulations of hydrogen uptake in metal organic frameworks (MOFs). We show that the :approach provides accurate predictions at : -room-temperature and at low temperatures for less strongly interacting,materials. The speed of the CMGIF method makes it a premising candidate for high throughput materials discovery in connection with existing databases of nanoporcins materials.</P>
Microstructure development of ultra fine grained Mg-22wt%Gd alloy prepared by high pressure torsion
Cizek, J.,Hruska, P.,Vlasak, T.,Vlcek, M.,Janecek, M.,Minarik, P.,Krajnak, T.,Slapakova, M.,Dopita, M.,Kuzel, R.,Kmjec, T.,Kim, J.G.,Kim, H.S. Elsevier Sequoia 2017 Materials science & engineering. properties, micro Vol.704 No.-
<P>A hardenable lightweight Mg-22 wt%Gd alloy with ultra fine grained (UFG) structure was prepared by high pressure torsion (HPT) at ambient temperature. The development of microstructure during HPT processing was investigated. A homogeneous UFG structure with grain size of 300 nm was achieved after 15 HPT revolutions. The UFG alloy exhibits enhanced strength due to work strengthening by tangled dislocations forming a dense forest throughout grains. Dislocation density in the sample was determined by positron annihilation spectroscopy (PAS) and X-ray line profile analysis (XLPA). It was found that there is an additional source of X-ray profile broadening in addition to small crystallites and micro-strains caused by dislocations. The additional micro-strain component was attributed to lattice modulation by Gd-rich nano-wires formed by agglomeration of Gd solutes and to strains arising from boundaries of crystallite domains and inter-domain interactions. Analysis of the influence of the crystallite size on the strength of UFG Mg-22 wt%Gd alloy revealed a breakdown in the HallPetch relationship when the crystallite size decreased below a critical value of approximate to 30 nm.</P>