We investigated through fully atomistic molecular dynamics simulations, the mechanical behavior (compressive and tensile) and energy absorption properties of two families (primitive (P688 and P8bal) and gyroid (G688 and G8bal)) of carbon-based schwarzites. Our results show that all schwarzites can be compressed (with almost total elastic recovery) without fracture to more than 50%, one of them can be even remarkably compressed up to 80%. One of the structures (G8bal) presents negative Poisson's ratio value (auxetic behavior). The crush force efficiency, the stroke efficiency and the specific energy absorption (SEA) values show that schwarzites can be effective energy absorber materials. Although the same level of deformation without fracture observed in the compressive case is not observed for the tensile case, it is still very high (30-40%). The fracture dynamics show extensive structural reconstructions with the formation of linear atomic chains (LACs).
Nature-occurring structures exhibiting unique topological features such as complex and gradient porosity has been the basis to create new materials and/or structures. Most studies have been focused on complex periodic porous structures but gradient porous ones have not been yet fully investigated for stable structural designs. In this work, we have proposed and tested a new approach to create cellular griding structures, in which the mass density varies from the center to the borders, i.e, a radial gradient. To create these new structures we exploited the topology of two carbon-based families …
Schwarzites are porous structures that present negative Gaussian curvatures. Although initially proposed for carbon, in principle, schwarzites of other elements are possible. In this work, we have carried out a detailed investigation of the effect of element composition (C, Ge, Si, SiC, and BN) on the structural, electronic and optical properties of a gyroid schwarzite structure, the so-called G688. The DFT simulations were carried out using the well-known SIESTA code. Our results showed that formation energy values are in similar range of other related allotrope structures and are thermally s…
Investigation on Anharmonicity, Vibrational Anisotropy and Thermal Expansion of an Amorphous Ni$_{46}$Ti$_{54}$ Alloy Produced by Mechanical Alloying using Extended X-ray Absorption Fine Structure
提出了一种利用基于累积膨胀的扩展X射线吸收精细结构（EXAFS）分析得到的平行和垂直于原子间键的相关均方相对位移（MSRD）研究非谐性、振动各向异性和热膨胀的方法，并将其应用于机械合金化制备的非晶态Ni $_{46}$ Ti $_{54}$合金。通过在不同温度下对Ni和Ti K边的EXAFS测量，获得了$\text{MSRD}_\parallel$、$\text{MSRD}_\perp$和实分布函数$\varrho_{ij}(r,T)$的累积量$C_1^*$、$C_2^*$和$C_3^*$的热行为，以及与平行和垂直运动有关的爱因斯坦温度和频率，提供了关于原子间势的非谐性的信息。振动各向异性以及垂直运动对总无序和热膨胀的贡献。
By mimicking the geometrical relation of nano-twin crystals, we propose novel architected twin mechanical metamaterials (TMMs), which can impede local shearing band formation under external loading, thus avoiding global catastrophic failure. The effects of twin-space and twin angle on the mechanical performance of TMMs were also explored, such as: energy absorption, strength, and crack propagation resistance. The results showed that the twin topology design can not only significantly improve the energy-absorption efficiency but also remarkably improve the crack-propagation resistances of stret…
Investigation on Vibrational, Optical and Structural Properties of an Amorphous Se$_{0.80}$S$_{0.20}$ Alloy Produced by Mechanical Alloying
用Raman光谱、X射线衍射、扩展X射线吸收精细结构（EXAFS）和光学吸收光谱研究了机械合金化法制备的非晶态Se $_{0.80}$ S $_{0.20}$合金，并对其总结构因子和EXAFS数据进行了反向蒙特卡罗模拟。它的振动模式，光学间隙和平均原子间距离和平均配位数的结构特性进行了测定和比较，发现为非晶硒$_{0.90}$ S $_{0.10}$合金。结果表明，配位数，原子间距离和间隙能量依赖于硫浓度。
The structural, electrical, optical, and mechanical characteristics of the lead-free halide double perovskites Cs2NaTlX6 X = F, Cl, Br are calculated by utilizing PBE functional within generalized gradient approximation GGA under the context of density functional theory DFT.The structural properties such as lattice parameter, cell volume, total energy, bulk modulus, pressure derivative, and tolerance factor are computed at equilibrium.The electronic density of states reveals the semiconducting nature of the compound and the band structure exhibits the nature of the band gap to be direct.HSE06 …
Optimal mechanical impact absorbers are reusable and exhibit high specific energy absorption. The forced intrusion of liquid water in hydrophobic nanoporous materials, such as zeolitic imidazolate frameworks (ZIFs), presents an attractive pathway to engineer such systems. However, to harness their full potential, it is crucial to understand the underlying water intrusion and ex-trusion mechanisms under realistic, high-rate deformation conditions. Herein, we report a critical increase of the energy absorption capacity of confined water-ZIF systems at elevated strain rates. Starting from ZIF-8 a…
Nanoclusters like fullerenes as the unit to build intriguing two-dimensional topological structures is of great challenge. Here we propose three bridged fullerene monolayers and comprehensively investigate the novel fullerene monolayer as synthesized experimentally Zheng et al.,[Nature 606, 507-510 (2022)] by state of the art first principles calculations. Our results show that alpha-C60-2D has a direct bandgap of 1.49 eV owing to a flat conduction band bottom close to the experimental value, the optical linear dichroism with strong absorption in long-wave ultraviolet region, a small anisotrop…
In this paper, the Fe-20Ni-25Cr alloy that is used for fuel cladding or pressure vessels with various grain boundaries (GBs) was investigated by employing molecular dynamics simulations. The bi-crystals comprised of Σ3(111), Σ3(112), Σ9(114), Σ11(113), Σ19(116), and Σ17(223) types GBs were considered to systematically examine the interplay between irradiation defects, irradiation microstructure evolution under stress, and irradiation mechanical properties with irradiation intensity, coincidence site lattice parameter, tilt angle, and GB thickness. It is found that irradiated vacancies and inte…
Inorganic metal-halide cubic perovskite semiconductors have become more popular in industrial applications of photovoltaic and optoelectronic devices. Among various perovskites, lead-free materials are currently most explored due to their non-toxic effect on the environment. In this study, the structural, electronic, optical, and mechanical properties of lead-free cubic perovskite materials FrBX3 (B = Ge, Sn; X = Cl, Br, I) are investigated through first-principles density-functional theory (DFT) calculations. These materials are found to exhibit semiconducting behavior with direct bandgap ene…
We report the structural, mechanical, electronic, optical, thermoelectric properties and spectroscopic limited maximum efficiency (SLME) of oxide double perovskite structure Ba2SbNbO6 and Ba2SbTaO6 compounds. All the investigations were performed through the first-principles density functional theory (DFT). The obtained values for the elastic constants reveal the mechanical stability of the studied compounds. The calculated data of bulk modulus (B), shear modulus (G), and Young's modulus (E) for Ba2SbTaO6 are found to be greater than those of Ba2SbNbO6. The ratio of Bulk to shear ratio (B/G) s…
Minimizing finite viscosity enhances relative kinetic energy absorption in bistable mechanical metamaterials but only with sufficiently fine discretization: a nonlinear dynamical size effect
Protective applications in extreme environments demand thermally stable materials with superior modulus, strength, and specific energy absorption (SEA) at lightweight. However, these properties typically have a trade-off. Hierarchically architected materials--such as the architected vertically aligned carbon nanotube (VACNT) foams--offer the potential to overcome these trade-offs to achieve synergistic enhancement in mechanical properties. Here, we adopt a full-factorial design of experiments (DOE) approach to optimize multitier design parameters to achieve synergistic enhancement in SEA, stre…
Fully bioresorbable polymer matrix composites have long been considered as potential orthopaedic implant materials, however their combination of mechanical strength, stiffness, ductility and bioresorbability is also attractive for cardiac stent applications. This work investigated reinforcement of polylactide-based polymers with phosphate glasses, addressing key drawbacks of current polymer stents, and examined the often-neglected evolution of structure and mechanical properties during degradation. Incorporation of 15 - 30wt.% phosphate glass led to modulus increases of up to 80% under simulat…
First-principles investigation of Rb$_{2}$CaH$_{4}$ and Cs-doped Rb$_{2}$CaH$_{4}$: unveiling their potential for hydrogen storage through mechanical and optoelectronic properties
Amorphous mixed titania-tantala coatings are key components of Bragg reflectors in the gravitational wave detectors (GWDs). Attaining the lowest possible values of optical absorption and mechanical losses in the coatings is of paramount importance for GWDs, and this requires a complex optimization of the coating deposition and post-deposition annealing. We present here a systematic investigation of the optical properties and internal friction of amorphous mixed titania-tantala coatings grown by ion beam sputtering. We consider coatings with six different cation mixing ratios and we study them …
Brownian thermal noise associated with highly-reflective mirror coatings is a fundamental limit for several precision experiments, including gravitational-wave detectors. Recently, there has been a worldwide effort to find mirror coatings with improved thermal noise properties that also fulfill strict optical requirements such as low absorption and scatter. We report on the optical and mechanical properties of ion-beam-sputtered niobia and titania-niobia thin films, and we discuss application of such coatings in current and future gravitational-wave detectors. We also report an updated direct …
Nanocrystalline materials exhibit properties that can differ substantially from those of their single crystal counterparts. As such, they provide ways to enhance and optimise their functionality for devices and applications. Here we report on the optical, mechanical and thermal properties of nanocrystalline silicon probed by means of optomechanical nanobeams to extract information of the dynamics of optical absorption, mechanical losses, heat generation and dissipation. The optomechanical nanobeams are fabricated using nanocrystalline films prepared by annealing amorphous silicon layers at dif…
