The exaggerated grain growth, anisotropic crystallite morphology, and thermal expansion are the main reasons for the microcracking of sintered TiB2, wherein grain coarsening and anisotropic crystallite morphology are believed to be controlled by the surface stabilities of TiB2. To deeply understand the grain growth mechanism, the anisotropic stability and bonding features of TiB2 surfaces, including $\left( {11\bar 20} \right)$ , two types of (0001), and three types of $\left( {10\bar 10} \right)$ , are investigated by first-principles calculations. By employing the two-region modeling method, surface energies are calculated and the $\left( {11\bar 20} \right)$ surface is found to be more stable than (0001) and $\left( {10\bar 10} \right)$ surfaces. Hexagonal plate-like grain morphology is predicted. The different bonding conditions of surface Ti and B atoms contribute to the difference of surface structure relaxation between surfaces with Ti- and B-termination, which lead the B-terminated ones to be more stable. It is also found that the surface energies of TiB2 are much higher than those of ZrB2 with a similar structure, which may be responsible for the easy coarsening of TiB2.

Novel porous Yb3Al5O12 ceramics are successfully fabricated via a green and simple foam-gelcasting approach. Using a nontoxic water-soluble copolymer of isobutylene and maleic anhydride (Isobam), together with a surfactant EMAL TD (Surf-E), 50 vol% solid loading Yb3Al5O12 aqueous ceramic slurries are prepared. Thanks to the small contents of organic additives (0.4 wt% Isobam and 1 vol% Surf-E) added, low linear shrinkage (∼13.9%), and mass loss (∼2.21 wt%) are obtained after pressureless sintering of gelcasted green body at 1600 °C for 4 h under an air atmosphere. Furthermore, porous Yb3Al5O12 ceramics with controlled porosity and spherical-like cells possess excellent structural and shape stability. The flexural strength and compressive strength of the as-prepared porous Yb3Al5O12 ceramics with a relative density of 20% remain as high as 6.3 and 19.7 MPa, respectively, and the gas permeability can be tuned between 4.3 × 10−13 and 7.8 × 10−11 m2 with exponentially increasing porosity from 58% to 84%.

Based on SDSS and South Galactic Cap U-band Sky Survey (SCUSS) photometry, we try to study the photometric metallicity of the Sagittarius (Sgr) stream in the south Galactic cap. We find that the Sgr stream has a wider metallicity distribution, and that its median metallicity is richer than that of the field halo stars. The neighboring field halo stars in our studied fields can be modeled by a two-Gaussian model, with peaks at [Fe/H]= −1.9 and [Fe/H]= −1.5. The metallicity distribution function (MDF) of the mixed population (Sgr stream and halo stars) has peaks at [Fe/H]= −1.9, [Fe/H]= −1.5 and [Fe/H]= −0.5, respectively.

In this contribution, the structural, mechanical, and thermal properties of MSiO4 have been investigated theoretically and the anisotropy of elastic properties has been discussed in detail. The heterogeneous bonding nature was revealed from density functional theory computations and chemical bond theory (CBT). The Young's modulus and shear modulus of MSiO4 were anisotropic and the anisotropy on different planes was quite different. The thermal expansion coefficients of MSiO4 estimated from CBT were 5.1 × 10−6 and 4.4 × 10−6 K−1 for ZrSiO4 and HfSiO4, respectively. These results were quite consistent with the experiments. The temperature dependent thermal conductivities of MSiO4 were estimated from Slack's model, the minimum thermal conductivity was predicted to be 1.54 and 1.24 W m−1 K−1 for ZrSiO4 and HfSiO4, respectively. Our theoretical results show that MSiO4 are excellent thermal barrier materials with good tolerance to withstand the mechanical damage.

In this article, a comprehensive investigation on the thermal properties of Yb3Al5O12 is conducted, including Debye temperature, thermal expansion coefficient (TEC), thermal diffusivity, heat capacity, and thermal conductivity. The calculated Debye temperature of Yb3Al5O12 from the measured elastic properties is 625 K. The linear and volumetric thermal expansions of Yb3Al5O12 from 298 to 1273 K are (7.83 ± 0.14) × 10−6 and (23.74 ± 0.42) × 10−6 K−1, respectively. The linear TEC of the polycrystalline bulk Yb3Al5O12 determined by dilatometer is (8.22 ± 0.3) × 10−6 K−1. The measured thermal conductivities of Yb3Al5O12 are 4.67 and 2.05 W (m K)−1, respectively, at 300 and 1400 K. The estimated minimum thermal conductivity, κmin, is 1.22 W (m K)−1. The high temperature thermal conductivity is close to the evaluated κmin, which is lower than most commonly used thermal barrier coating (TBC) material such as Y2O3-stabilized-ZrO2 (YSZ). The unique combination of these properties renders Yb3Al5O12 being a very promising candidate material for TBC.

Ytterbium monosilicate (Yb2SiO5) is a promising candidate for environmental barrier coating. However, its mechanical and thermal properties are not well understood. In this work, the structural, mechanical, and thermal properties of Yb2SiO5 are studied by combining density functional theory and chemical bond theory calculations. Based on the calculated equilibrium crystal structure, heterogeneous bonding nature and distortion of the structure are revealed. Meanwhile, the full set of elastic constants, polycrystalline mechanical properties, and elastic anisotropy of Yb2SiO5 are presented. In addition, the minimum thermal conductivity of Yb2SiO5 was determined to be 0.74 W m−1 K−1. The theoretical results highlight the potential application of Yb2SiO5 in a thermal and environmental barrier coating.

Titanium carbide (TiC) twins are believed to be extremely unstable because of their high twin boundary energy. Here, we report that TiC twins are always presented in platelets with dimensions of 2–3 μm in length and less than 300 nm in width. In-depth microstructural characterizations by high-resolution transmission electron microscopy demonstrate that Al atoms at the twin boundary play a decisive role in stabilizing TiC twins. With different amounts of Al, perfect and defective TiC twins are formed. For perfect twins, three types of twin boundaries can be formed depending on the amount of remaining Al at the twin boundary. With inadequate Al, the TiC twins become defective with certain degrees of deviation from the perfect twin orientation. Based on a detailed analysis of the microstructure of the twin boundaries, a mechanism for the formation and stabilization of TiC twins is proposed.

Bonding character, elastic mechanical parameters, ideal strengths, and atomistic shear deformation mechanisms of M3AlN (M = Zr and Hf) were studied by first-principles method. M3AlN exhibits layered chemical bonding character due to the alternately stacking of relatively soft Al–M and strong N–M covalent bonds. The second-order elastic constants and mechanical parameters of M3AlN were reported for the first time. The stress–strain relationships for different deformation modes were studied and the ideal shear and tensile strength were obtained. M3AlN ceramics are predicted to be “quasi-ductile” layered nitrides based on the low shear-modulus-to-bulk-modulus ratios, positive Cauchy pressure (c12–c44), and lower ideal shear strength compared to ideal tensile strength. Investigation of the atomistic shear deformation mechanism of Hf3AlN shows that stretching of soft Al–Hf bonds and relatively weak bridge N–Hf1 bonds dominate the shear deformation; while the rigid N–Hf2 bonds resist against the applied shear strain. Chemical bonding characteristics and shear deformation mechanism of M3AlN are similar with those of other “quasi-ductile” ceramics, such as MAX phases, LaPO4 monazite, and γ-Y2Si2O7. The results further suggest that M3AlN nitrides should be quasi-ductile and damage tolerant.

We performed density-functional calculations of oxygen incorporation and diffusion in layered Ti2AlC for a range of intrinsic- and impurity-element chemical potentials. In view of the thermal equilibrium coexistence between oxygen-dissolved Ti2AlC and the oxide scale, a thermodynamic scheme is presented that allows the comparison of the relative stability of oxygen defects in different exterior environments. The calculations show that the oxygen atom favors substitution on carbon lattice sites (OC) under oxygen-lean conditions and high temperatures, whereas the occurrence of an oxygen interstitial in the aluminum atomic layer (IO-tri) becomes more preferential in an oxygen-rich atmosphere and low temperatures. Interstitial oxygen (IO-tri) diffusion via a metastable interstitial site (IO-oct) has a comparatively low migration energy. The substitutional oxygen defect (OC) diffuses by exchanging with neighboring carbon vacancy, which needs a relatively high diffusion barrier.

MAX-phase carbides (M is an early transition metal, A is an A-group element) exhibit an interesting bonding characteristic of alternative stacking of strong M–C bonds and relatively weak M–A bonds in one direction. In the present first-principles total energy calculations, we establish the relationship between mechanical properties and electronic structure for ternary M2AC (M = Ti, V, Cr, A = Al, Si, P, S) carbides. By systematically tuning elements on the M and A sites, pronounced enhancements of bulk modulus, elastic stiffness, and ideal shear strength are achieved in V-containing V2AC (A = Al, Si, P, and S) carbides. It is suggested that tailoring on the A site is more efficient than on the M site in strengthening the mechanical properties of studied serial carbides. The results highlight a general trend for tailor-made mechanical properties of ternary M2AC carbides by control of chemical bonding.

Y2SiO5 has potential applications as a high-temperature structural ceramic and environmental/thermal barrier coating. In this work, we synthesized single-phase Y2SiO5 powders utilizing a solid–liquid reaction method with LiYO2 as an additive. The reaction path of the Y2O3/SiO2/LiYO2 mixture with variation in temperatures and the role of the LiYO2 additive on preparation process were investigated in detail. The powders obtained by this method have good sinterability. Through a pressureless sintering process, almost fully dense Y2SiO5 bulk material was achieved with a very high density of 99.7% theoretical.

Layered ternary T-Al-C ceramics containing early transition metal Sc, Zr, and Hf, crystallize with the TnAl3Cn+2 formula, while others containing neighbor elements Ti, V, Cr, Nb, Mo, W, and Ta yield the Tn+1AlCn formula. Ternary TnAl3Cn+2 ceramics are structurally characterized by NaCl-type TC slabs being separated by Al4C3-type AlC layers. In the present study, we suggest that the ability of forming the TnAl3Cn+2 carbide could be traced back to the structure mismatches between the TC, Al4C3 and TnAl3Cn+2 compounds. Ternary carbides following the TnAl3Cn+2 formula experience small lattice mismatches and strain energies. Moreover, the discrepancy between crystal structures of TnAl3Cn+2 and Tn+1AlCn is interpreted by lattice mismatch and the produced strain energy for the ternary T-Al-C ceramics. We also present close relationships between the atomic radii of transition metal and lattice mismatch, as well as the strain energy. The proposed method is not only helpful to explain the trend in crystal structure of T-Al-C based ceramics, but may be also general to predict the crystal structure of layered compounds constructed by alternatively stacked structural units.

In this article, a novel pressureless solid-liquid reaction method is presented for preparation of yttrium disilicate (γ-Y2Si2O7). Single-phase γ-Y2Si2O7 powder was synthesized by calcination of SiO2 and Y2O3 powders with the addition of LiYO2 at 1400 °C for 4 h. The addition of LiYO2 significantly decreased the synthesis temperature, shortened the calcination time, and enhanced the stability of γ-Y2Si2O7. The sintering of these powders in air and O2 was studied by means of thermal mechanical analyzer. It is shown that the γ-Y2Si2O7 sintered in oxygen had a faster densification rate and a higher density than that sintered in air. Furthermore, single-phase γ-Y2Si2O7 with a density of 4.0 g/cm3 (99% of the theoretical density) was obtained by pressureless sintering at 1400 °C for 2 h in oxygen. Microstructures of the sintered samples are studied by scanning electron microscope.

Highly oriented copper nanowires were electrochemically synthesized in a porous alumina membrane template using a new type of weak-acid electrolyte. The Cu nanowires that were deposited have (110) preferred orientation, which is different from most electrochemically deposited Cu nanowires, and they can grow homogeneously. Transmission electron microscopy was used to investigate the room-temperature oxidation behavior, and it was observed that sample treatment methods greatly influence the oxidation rate of the wires. Cu nanowires with different diameters have different resistance to oxidation. The orientation relationship between oxide layer and small-diameter Cu nanowire was determined to be (001) Cu2O // (111) Cu, (110) Cu2O // (110) Cu, and [110] Cu2O // [112] Cu. The possible oxidation process is also discussed.

Two new testing techniques, one is for evaluating the ceramics-ceramics and metal-ceramics bond strength, and one is for determining the elastic modulus and fracture strength of brittle coating, were developed respectively. Tensile and shear bond strength were obtained by using compression load on a cross-bonded samples. Rectangular section specimens with surrounding coating or single face coating were used for evaluating the mechanical properties of brittle coating. Analytical formula for the modulus calculation of coatings was derived based on the mechanics of materials. Stress analysis of coated beam provides the expression of the critical stress to fracture in the coating layer. Experimental results confirmed the reliability and convenience of this simple technique.

Layered nanostructures of copper metal and cuprous oxide are electrodeposited from alkaline solutions of Cu(II) lactate at room temperature. No subsequent heat treatment is necessary to effect crystallization. The electrode potential spontaneously oscillates during constant-current deposition. At a fixed current density the oscillation period decreases as either the pH or temperature is increased. The oscillations are periodic in stirred solution, but show period doubling and evidence of quasi-periodic or chaotic behavior in unstirred solution. The phase composition and resistivity of the films can be controlled by varying the applied current density. The resistivity of the films can be varied over ten orders of magnitude. Scanning electron microscopy shows that the films are layered.