Materials Literature
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We develop a phase field crystal model for structural transformations in two-component alloys. In particular, the interactions between components are described by direct correlation functions that are an extension of those introduced by Greenwood et al. [Phys. Rev. Lett. 105, 045702 (2010)] for pure materials. These c…
We analyzed the size effect of spin-crossover transition nanoparticles in a two-dimensional core-shell model, where the edge atoms are constrained to the high-spin (HS) state. Using Monte Carlo (MC) simulations, we showed that this specific edge effect lowers the equilibrium temperature and enhances the HS residual at…
Based on classical molecular dynamics simulations, we discuss the impact of Coulombic interactions on a comprehensive set of properties of room temperature ionic liquids (RTILs) containing 1,3 dimethylimidazolium (MMIM+), N butylpyridinium (BPY+), and bis(trifluoromethane sulfonyl)imide (TFSI-) ions. Ionic transport i…
The band structures of pure and hole doped La$_2$CuO$_4$ with antiferromagnetic (AFM) spin-fluctuations are calculated and compared to spectral weights of ARPES. It is shown that observations of coexisting Fermi surface (FS) arcs and closed FS pockets are consistent with modulated AFM spin fluctuations of varying wave…
We examined the magnetic properties of the square-lattice antiferromagnets CeMnAsO and LaMnAsO and their solid solutions La1-xCexMnAsO by resistivity, magnetic susceptibility, and heat capacity measurements below room temperature. A first-order phase transition is observed at 34.1 K, below which the ground-state doubl…
The effect of the doping of rare earth Gd(3+) ions replacing Nd(3+) in Nd(0.7)Sr(0.3)MnO(3) is investigated in detail. Measurements of resistivity, magnetoresistance, magnetization, and linear and nonlinear ac magnetic susceptibility on chemically synthesized (Nd(0.7-x)Gd(x))Sr(0.3)MnO(3) show various interesting feat…
We report superconductivity in novel iron-based compounds Ca10(PtnAs8)(Fe2-xPtxAs2)5 with n = 3 and 4. Both compounds crystallize in triclinic structures (space group P-1), in which Fe2As2 layers alternate with PtnAs8 spacer layers. Superconductivity with a transition temperature of 38 K is observed in the n = 4 compo…
This is the first textbook describing crystal structure determination (especially inorganic) from high-resolution transmission electron microscopy (HRTEM) and electron diffraction (ED). The theoretical background and practical procedures are explained with hundreds of figures. The fundamental fact that the crystallogr…
Surface plasmon resonances generated in metallic nanostructures can be utilized to tailor electromagnetic fields. The precise spatial arrangement of such structures can result in surprising optical properties that are not found in any naturally occurring material. Here, the designed activity emerges from collective ef…
The breakup of alkaline glass and alumina plates due to planar impacts on one of their lateral sides is studied. Particular attention is given to investigating the spatial location of the cracks within the plates. Analysis based on a phenomenological model suggests that bifurcations along the cracks' paths are more li…
Dielectric tensor and lattice dynamics of alpha-PbO2-type TiO2 have been investigated using the density functional perturbation theory, with a focus on responses of the vibrational frequencies to pressure. The calculated Raman spectra under different pressures are in good agreement with available experimental results…
Polycaprolactone (PCL) has been widely adopted as a scaffold biomaterial, but further improvement of the hemocompatibility of a PCL film surface is still needed for wide biomedical applications. In this work, the PCL film surface was functionalized with zwitterionic poly(3-dimethyl(methacryloyloxyethyl) ammonium propa…
We compare the single-particle plasmonic sensitivity of silver and gold nanorods with similar resonance wavelengths by monitoring the plasmon resonance shift upon changing the environment from water to 12.5% sucrose solution. We find that silver nanoparticles have 1.2 to 2 times higher sensitivity than gold, in good a…
We search for new fully compensated half metals, in which only one electronic spin channel is conducting and there exists no net magnetic moment. We focus on half Heusler alloys and we examine the physical consequence of different crystal structures found in the literature for these compounds, XMnZ, with a transition…
The isotope effect in the melting temperature of ice Ih has been studied by free energy calculations within the path integral formulation of statistical mechanics. Free energy differences between isotopes are related to the dependence of their kinetic energy on the isotope mass. The water simulations were performed by…
Recently, we introduced a new force field (FF) to simulate transport properties of imidazolium-based room-temperature ionic liquids (RTILs) using a solid physical background. In the present work, we apply this FF to derive thermodynamic, structure, and transport properties of the mixtures of 1-butyl-3-methylimidazoliu…
Spintronics is expected as the next-generation technology based on the novel notch of spin degree of freedom of electrons. Half metals, a class of materials which behave as a metal in one spin direction and an insulator in the opposite spin direction, are ideal for spintronic applications. Half metallic antiferromagne…
In the traditional picture of plasticity in bcc metals, edge dislocations have been assumed to play a minor role due to their high mobility with respect to screw dislocations, which then control plastic flow. $\frac{1}{2}\ensuremath{\langle}111\ensuremath{\rangle}{110}$ edge dislocations indeed fit this description, a…
We demonstrate the possibility to selectively reduce insulating fluorinated graphene to conducting and semiconducting graphene by electron beam irradiation. Electron-irradiated fluorinated graphene microstructures show 7 orders of magnitude decrease in resistivity (from 1 TΩ to 100 kΩ), whereas nanostructures show a t…
Zebrafish is an aquatic organism that can be used for high content safety screening of engineered nanomaterials (ENMs). We demonstrate, for the first time, the use of high content bright-field and fluorescence-based imaging to compare the toxicological effect of transition metal oxide (CuO, ZnO, NiO, and Co(3)O(4)) na…