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Materials Literature
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Accurate determination of crystal structures based on averaged local bond order parameters
Local bond order parameters based on spherical harmonics, also known as Steinhardt order parameters, are often used to determine crystal structures in molecular simulations. Here we propose a modification of this method in which the complex bond order vectors are averaged over the first neighbor shell of a given parti…
Theoretical approach for computing magnetic anisotropy in single molecule magnets
We present a theoretical approach to calculate the molecular magnetic anisotropy parameters, ${D}_{M}$ and ${E}_{M}$ for single molecule magnets in any eigenstate of the exchange Hamiltonian, treating the anisotropy Hamiltonian as a perturbation. Neglecting intersite dipolar interactions, we calculate molecular magnet…
Three‐dimensional quasi‐regular arrays of Ni nanostructures grown within the pores of a porous silicon layer – magnetic characteristics
Abstract Self‐assembled porous media with a quasi‐regular structure offer the possibility to arrange nanoparticles/nanowires in three dimensions. The regular pore‐patterns of the matrix can be achieved in a certain regime, ranging between pore‐diameters of 40 nm up to 100 nm using the same doping density of the silico…
Comparison of Water‐Based and Solvent‐Based Tape Casting for Preparing Multilayer ZnO Varistors
Water‐soluble acrylic was used as the binder of the water‐based (aqueous) slurry while polyvinyl butyral was the binder of the solvent‐based (nonaqueous) slurry. Both types of slurry exhibited shear thinning properties suitable for tape casting. The casting parameters for them were different when the same thick green…
Phase Transition and Electrical Properties of Li‐and Ta‐Substituted (Na 0.52 K 0.48 )(Nb 0.96 Sb 0.04 )O 3 Piezoelectric Ceramics
Lead‐free (Na 0.52 K 0.48− x )(Nb 0.96− x Sb 0.04 )O 3 – x LiTaO 3 ceramics ( x =0.0375–0.0575) have been manufactured by a conventional solid‐state method. All compositions form solid solutions with a pure perovskite structure. A morphotropic phase boundary (MPB) between orthorhombic ( x ≤0.04) and tetragonal ( x ≥0.…
First principles calculations of the structural, electronic and vibrational properties of the clathrates Ba8Al16Ge30and Ba8Al16Si30
We have studied the structural, electronic and vibrational properties of the clathrates Ba 8 Al 16 Ge 30 and Ba 8 Al 16 Si 30 using the local density approximation (LDA). The equilibrium structures that we have obtained for these materials show that the Si-containing compound Ba 8 Al 16 Si 30 is energetically more sta…
A (Nitrido)chromium(V) Function Incorporated in a Keggin‐Type Polyoxometalate: [PW11O39CrN]5– – Synthesis, Characterization and Elements of Reactivity
Abstract The (nitrido)chromium(V) derivative [PW 11 O 39 {CrN}] 5– ( 1a ) was synthesized by the reaction of the monolacunary [H 3 PW 11 O 39 ] 4– polyanion with a {CrN} 2+ function generated in situ. The EPR spectrum of the formed polyoxometalate confirmed the presence of a paramagnetic Cr V complex, and the presence…
Evaluation of the Self‐Heating Tendency of Vegetable Oils by Differential Scanning Calorimetry
The evaluation of the self-heating propensity of a vegetable (or animal) oil may be of significant importance during the investigation of a fire. Unfortunately, iodine value and gas chromatographic-mass spectrometric analysis do not lead to meaningful results in this regard. To the contrary, differential scanning calo…
From six- to five-coordinated SbIII in [(CH3)3PH]3[Sb2Cl9]: transition pathways from single-crystal X-ray diffraction
[(CH(3))(3)PH](3)[Sb(2)Cl(9)] experiences four phase transitions which were found by means of calorimetry, thermogravimetry and X-ray diffraction. The crystal structure was solved in the space group P6(3)/mmc at 382 K (phase I), Pnam at 295 K (phase II) and Pna2(1) at 175 K (phase V). We observed an unusual increase i…
Structure and Redox Activity of Copper Sites Isolated in a Nanoporous P4VP Polymeric Matrix
A flexible friend: The electronic and structural changes undergone by Cu sites grafted inside an amorphous nanoporous P4VP matrix during a simple redox process (representing more complex liquid-phase catalysis) were investigated by complementary in situ techniques (FTIR, UV/Vis, XAS spectroscopy) (see scheme; brown Cu…
Nanoscale Composition of Biphasic Polymer Nanocolloids in Aqueous Suspension
The molecular distribution in nanocolloids of poly(dimethyl siloxane) (PDMS) and an organic copolymer (methyl acrylate co-methyl methacrylate co-vinyl acetate) preserved in a frozen aqueous solution was investigated using cryovalence electron energy-loss spectroscopy (EELS) coupled with a scanning transmission electro…
Effect of magnesium doping on the orbital and magnetic order inLiNiO2
In ${\text{LiNiO}}_{2}$, the ${\text{Ni}}^{3+}$ ions, with $S=1/2$ and twofold orbital degeneracy, are arranged on a triangular lattice. Using muon-spin relaxation and electron-spin resonance (ESR), we show that magnesium doping does not stabilize any magnetic or orbital order despite the absence of interplane ${\text…
Temperature-dependent mechanical behaviours of skin tissue
A variety of medical applications require the proper characterization of the thermomechanical behaviors of skin tissue. However, few quantitative studies have been conducted on its temperature-dependent mechanical properties. This paper reports the tensile, compressive and viscoelastic behaviors of skin tissue under d…
Magnetic structure and analysis of the exchange interactions in BiMO(PO4) (M = Co, Ni)
The magnetic structures of the two bismuth oxy-phosphate compounds BiMPO 5 (M 2+ = Ni 2+ , Co 2+ ) have been determined by neutron powder diffraction using group theory analysis as a preliminary tool. Both compounds adopt a monoclinic crystal structure (S.G. P 2 1 / n , a = 7.1642(2) Å, b = 11.2038(3) Å, c = 5.1740(2)…
Lamellar-in-lamellar structure of binary linear multiblock copolymers
A theoretical description of the lamellar-in-lamellar self-assembly of binary A-b-(B-b-A)(m)-b-B-b-A multiblock copolymers in the strong segregation limit is presented. The essential difference between this binary multiblock system and the previously considered C-b-(B-b-A)(m)-b-B-b-C ternary multiblock copolymer syste…
Synthesis and Characterization of Linear Trinuclear Pd, Co, and Pd/Co Pyrazolate Complexes
Abstract A family of dinuclear and linear trinuclear Co/Pd pyrazolate compounds, namely, [Bu 4 N] 2 [Co 2 (μ‐4‐Cl‐3,5‐Me 2 ‐pz) 2 Cl 4 ] ( 1 ), [Bu 4 N] 2 [Co 2 (μ‐4‐Br‐3,5‐Me 2 ‐pz) 2 Br 4 ] ( 2 ), [Bu 4 N] 2 [Co 2 (4‐I‐3,5‐Me 2 ‐pz) 2 Cl 4 ] ( 3 ), [Et 4 N] 2 [Pd 2 Co(4‐Br‐3,5‐Me 2 ‐pz) 4 Cl 4 ] ( 4 ), [Et 3 NH] 4 […
Synthesis and Characterisation of Two New Iron(II) Spin‐Crossover Complexes with N4O2 Coordination Spheres – Optimizing Preconditions for Cooperative Interactions
Abstract Two new spin‐crossover complexes, [FeL1(phpy) 2 ] ( 1 ) and [FeL2(phpy) 2 ](phpy) ( 2 ), with L1 and L2 being tetradentate N 2 O 2 2– ‐coordinating Schiff‐base‐like ligands {L1 = ( E , E )‐[diethyl 2,2′‐[1,2‐phenylenebis(iminomethylidyne)]bis(3‐oxobutanoato)(2–)‐ N , N ′,O 3 ,O 3 ′], L2 = [(3,3′)‐[1,2‐phenyle…
Single-crystal growth and physical properties of the layered arsenideBaRh2As2
Single crystals of ${\text{BaRh}}_{2}{\text{As}}_{2}$ have been synthesized from a Pb flux. We present the room-temperature crystal structure, single-crystal x-ray diffraction measurements as a function of temperature $T$, anisotropic magnetic susceptibility $\ensuremath{\chi}$ versus $T$, electrical resistivity in th…
Structure, Property, and Relaxation Behavior of Mulberry (Bombyx Mori) and Tasar (Antheraea Mylitta) Silk
Mechanical properties of fully degummed filaments of mulberry and tasar silk have been investigated and correlated with structure and morphology. The tensile behavior of mulberry silk filament was different from tasar, which demonstrated characteristic yield point, lower modulus, and breaking extension twice as high a…