Engineering the hydrogen storage properties of the perovskite hydride ZrNiH3 by uniaxial/biaxial strain

In the present work, the bonding length, electronic structure, stability, and dehydrogenation properties of the Perovskite-type ZrNiH₃ hydride, under different uniaxial/biaxial strains are investigated through ab-initio calculations based on the plane-wave pseudo-potential (PW-PP) approach. The findings reveal that the uniaxial/biaxial compressive and tensile strains are responsible for the structural deformation of the ZrNiH₃ crystal structure, and its lattice deformation becomes more significant with decreasing or increasing the strain magnitude. Due to the strain energy contribution, the uniaxial/biaxial strain not only lowers the stability of ZrNiH₃ but also decreases considerably the dehydrogenation enthalpy and decomposition temperature. Precisely, the formation enthalpy and decomposition temperature are reduced from ?67.73 kJ/mol.H₂ and 521 K for non-strained ZrNiH₃ up to ?33.73 kJ/mol.H₂ and 259.5 K under maximal biaxial compression strain of ε = ?6%, and to ?50.99 kJ/mol.H₂ and 392.23 K for the maximal biaxial tensile strain of ε = +6%. The same phenomenon has been also observed for the uniaxial strain, where the formation enthalpy and decomposition temperature are both decreased to ?39.36 kJ/mol.H₂ and 302.78 K for a maximal uniaxial compressive strain of ε = - 12%, and to ?51.86 kJ/mol.H₂ and 399 K under the maximal uniaxial tensile strain of ε = +12%. Moreover, the densities of states analysis suggests that the strain-induced variation in the dehydrogenation and structural properties of ZrNiH₃ are strongly related to the Fermi level value of total densities of states. These ab-initio calculations demonstrate insightful novel approach into the development of Zr-based intermetallic hydrides for hydrogen storage practical applications.     

Strain facilitated small gas molecules sensing properties on Au doped SnSe2 monolayer

By the first-principles calculations, the sensitivity of CO, H₂O and NO adsorption on Au doped SnSe₂ monolayer surface is investigated. The results show that CO and H₂O molecules are physically adsorbed on Au doped SnSe₂ monolayer and act as donors to transfer 0.012 e and 0.044 e to the substrate, respectively. However, the NO molecule is chemically adsorbed on substrate and acts as an acceptor to obtain 0.116 e from the substrate. In addition, our results also show that the biaxial strain can effectively improve the adsorption energy and charge transfer of gas molecules adsorbed on the substrate surface. Also, the recovery time of desorbed gas molecules on the substrate surface is calculated, and the results indicate that the Au doped SnSe₂ is a perfect sensing material for detection and recovery of CO and NO under ?8% strain.     

基于Abaqus的双裂纹不同间距对裂纹扩展速率的研究

扩展有限元法是近年经过大量运用的,在传统有限元的范围中求解不连续问题一种有效计算方法,它是基于单位分解的思想,在计算不连续问题时加入跳跃函数。以ABAQUS为平台,基于扩展有限元方法 (XFEM),以含双穿透型裂纹的有限宽板受横向拉伸载荷为力学模型,建立相应的裂纹尖端应力的有限元模型,研究焊接接头区域不同间距双裂纹相互作用对裂纹扩展速率的影响。结果表明:双裂纹间距的的大小并没有对裂纹的扩展速率产生影响。     

Study on ice-melting performance of gradient gas diffusion layer in proton exchange membrane fuel cell

In this study, a three-dimensional model was established using the lattice Boltzmann method (LBM) to study the internal ice melting process of the gas diffusion layer (GDL) of the proton exchange membrane fuel cell (PEMFC). The single-point second-order curved boundary condition was adopted. The effects of GDL carbon fiber number, growth slope of the number of carbon fibers and carbon fiber diameter on ice melting were studied. The results were revealed that the temperature in the middle and lower part of the gradient distribution GDL is significantly higher than that of the no-gradient GDL. With the increase of the growth slope of the number of carbon fiber, the temperature and melting rate gradually increase, and the position of the solid-liquid interface gradually decreases. The decrease in the number of carbon fibers has a similar effect as the increase in the growth slope of the number of carbon fibers. In addition, as the diameter of the carbon fiber increases, the position of the solid-liquid interface gradually decreases first and then increases.     

Effects of upholstery materials on the burning behavior of real‐scale residential upholstered furniture mock‐ups

Fire spread and growth on real‐scale four cushion mock‐ups of residential upholstered furniture (RUF) were investigated with the goal of identifying whether changes in five classes of materials (barrier, flexible polyurethane foam, polyester fiber wrap, upholstery fabric, and sewing thread), referred to as factors, resulted in statistically significant changes in burning behavior. A fractional factorial experimental design plus practical considerations yielded a test matrix with 20 material combinations. Experiments were repeated a minimum of two times. Measurements included fire spread rates derived from video recordings and heat release rates (HRRs). A total of 13 experimental parameters (3 based on the videos and 10 on the HRR results), referred to as responses, characterized the measurements. Statistical analyses based on Main Effects Plots (main effects) and Block Plots (main effects and factor interactions) were used. The results showed that three of the factors resulted in statistically significant effects on varying numbers of the 13 responses. The Barrier and Fabric factors had the strongest main effects with roughly comparable magnitudes. Foam was statistically significant for fewer of the responses and its overall strength was weaker than for Barrier and Fabric. No statistically significant main effects were identified for Wrap or Thread. Multiple two‐term interactions between factors were identified as being statistically significant. The Barrier*Fabric interaction resulted in the highest number of and strongest statistically significant effects. The existence of two‐term interactions means that it will be necessary to consider their effects in approaches designed to predict the burning behavior of RUF.     

The influence of mining factors on seismic activity during longwall mining of a coal seam

In this article an attempt to determine the influence of mining factors on the seismic activity during the longwall mining of the upper layer of coal seam no. 405/2 in one of the Polish hard coal mines in the Upper Silesian Coal Basin was conducted. Two longwall panels were mined in analogous geological conditions and based on the same mining system and technology. However, there was significant difference with regards to the mining factors, which was reflected in the observed seismic activity. Some tools used in mining seismology were applied to illustrate the aforementioned influence of mining factors, e.g. the frequency-energy distribution, the frequency-magnitude distribution, the 2 D distribution of released seismic energy, the relationship between released seismic energy and the volume of mined coal, the Benioff strain release, and the Gutenberg-Richter(GR) b coefficient distribution(b is the proportion between high and low energy tremors). Concerning the Benioff strain release, a new solution, based on the slope of a fitted line in a moving time window, is proposed.     

Relationships of tensile strength with crosslink density for the high-carbon black-filled EPDM compounds with various softeners

Equilibrium swelling and rheological tests were adopted to systematically investigate the effects of softener type and dosage on the crosslink densities. The results turned out that the chemical crosslink density could be distinguished from the physical crosslink density by comparing the results of equilibrium swelling and rheological tests. The liquid butadiene (LB) as a softener leads to the greatest reduction in crosslink density, followed by polyethylene wax (PW) and paraffinic oil (PO). The tensile strength decreases with increasing PO content while shows peak values with increase of LB and PW contents. The dependencies of chemical crosslink density on the aging time under 150°C are quite different for the three softeners, which can be expected from the double crosslinking networks consisting of small softener and large main crosslinking networks. Further investigation has been performed to correlate the tensile strength with chemical crosslink density of ethylene propylene diene monomer elastomer vulcanizates. Three different linear relationships can be obtained for the softeners independent of the aging time. It can now be expected from this study that the role of some new softeners in rubber compounds is not only confined to plasticization but also forms crosslinking networks in the peroxide-cured rubbers.     

Phase constitution,microstructure and mechanical properties of a Ni-based superalloy specially designed for additive manufacturing

In this study, a kind of Ni-based superalloy specially designed for additive manufacturing (AM) was investigated. Thermo-Calc simulation and differential scanning calorimetry (DSC) analysis were used to determine phases and their transformation temperature. Experimental specimens were prepared by laser metal deposition (LMD) and traditional casting method. Microstructure, phase constitution and mechanical properties of the alloy were characterized by scanning electron microscopy (SEM), transmission scanning electron microscopy (TEM), X-ray diffraction (XRD) and tensile tests. The results show that this alloy contains two basic phases, γ/γ', in addition to these phases, at least two secondary phases may be present, such as MC carbides and Laves phases. Furthermore, the as-deposited alloy has finer dendrite, its mean primary dendrite arm space (PDAS) is about 30-45 μm, and the average size of γ' particles is 100-150 nm. However, the dendrite size of the as-cast alloy is much larger and its PDAS is 300-500 μm with secondary and even third dendrite arms. Correspondingly, the alloy displays different tensile behavior with different processing methods, and the as-deposited specimen shows better ultimate tensile stress (1,085.7±51.7 MPa), yield stress (697±19.5 MPa) and elongation (25.8%±2.2%) than that of the as-cast specimen. The differences in mechanical properties of the alloy are due to the different morphology and size of dendrites, γ', and Laves phase, and the segregation of elements, etc. Such important information would be helpful for alloy application as well as new alloy development.     

Investigation on thermal conductivity and mechanical properties of Si3N4 ceramics via one-step sintering

High thermal conductivity Si₃N₄ ceramics were fabricated using a one-step method consisting of reaction-bonded Si₃N₄ (RBSN) and post-sintering. The influence of Si content on nitridation rate, β/(α+β) phase rate, thermal conductivity and mechanical properties was investigated in this work. It is of special interest to note that the thermal conductivity showed a tendency to increase first and then decrease with increasing Si content. This experimental result shows that the optimal thermal conductivity and fracture toughness were obtained to be 66 W (m K)^-1 and 12.0 MPa m^1/2, respectively. As a comparison, the nitridation rate and β/(α+β) phase rate in a static pressure nitriding system, i.e., 97% (MS10), 97% (MS15), 97% (MS20) and 8.3% (MS10), 8.3% (MS15), 8.9% (MS20), respectively, have obvious advantages over those in a flowing nitriding system, i.e., 91% (MS10), 91% (MS15), 93% (MS20) and 3.1% (MS10), 3.3% (MS15), 3.3% (MS20), respectively. Moreover, high lattice integrity of the β-Si₃N₄ phase was observed, which can effectively confine O atoms into the β-Si₃N₄ lattice using MgO as a sintering additive. This result indicates that one-step sintering can provide a new route to prepare Si₃N₄ ceramics with a good combination of thermal conductivity and mechanical properties.