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Ultrasonic interferometry was utilized in conjunction with synchrotron-based X-ray diffraction and X-radiographic imaging to determine the compressional and shear wave velocities and unlt-cdl volumes of pyrite （FeS2） at room temperature and pressures up to 9.6 GPa. Fitting all of the experimental volume and velocity data to third-order finite-strain equations yielded the adiabatic zero-pressure bulk and shear moduli and their first pressure derivatives： Ks0=138.9（7） GPa, Go=U2.3（3） GPa, （δKS0/δP）T=KS0＇=6.0（1）, （δG0/δP）T=G0＇=3.0（〈1）, where the numbers in parentheses represent the 1δ uncertainty in the last significant digit. These results are in good agreement with several previous static compression studies on this material but differ quite strongly from the results obtained via first principles calculations. This study presents the first direct measurement of the bulk shear properties of this material.

Topological semimetals are newly discovered states of quantum matter, which have extended the con- cept of topological states from insulators to metals and attracted great research interest in recent years. In general, there are three kinds of topological semimetals, namely Dirac semimetals, Weyl semimet- als, and nodal line semimetals. Nodal line semimetals can be considered as precursor states for other topological states. For example, starting from such nodal line states, the nodal line structure might evolve into Weyl points, convert into Dirac points, or become a topological insulator by introducing the spin-orbit coupling （SOC） or mass term. In this review paper, we introduce theoretical materials that show the nodal line semimetal state, including the all-carbon Mackay-Terrones crystal （MTC）, anti-perovskite Cu3PdN, pressed black phosphorus, and the CaP3 family of materials, and we present the design principles for obtaining such novel states of matter.

The progressive stacking of chalcogenide single layers gives rise to two- dimensional semiconducting materials with tunable properties that can be exploited for new field-effect transistors and photonic devices. Yet the properties of some members of the chalcogenide family remain unexplored. Indium selenide （InSe） is attractive for applications due to its direct bandgap in the near infrared, controllable p- and n-type doping and high chemical stability. Here, we reveal the lattice dynamics, optical and electronic properties of atomically thin InSe flakes prepared by micromechanical cleavage. Raman active modes stiffen or soften in the flakes depending on which electronic bonds are excited. A progressive blue-shift of the photoluminescence peaks is observed for decreasing flake thickness （as large as 0.2 eV for three single layers）. First-principles calculations predict an even larger increase in the bandgap, 0.40 eV, for three single layers, and as much as 1.1 eV for a single layer. These results are promising from the point of view of the versatility of this material for optoelectronic applications at the nanometer scale and compatible with Si and III-V technologies.

Motivated by the recent realization ofgraphene sensor to detect gas molecules that are harmful to the environment, the ammonia adsorption on graphene or graphene oxide （GO） was investigated using first-princi- ples calculation. The optimal adsorption and orientation of the NH3 molecules on the graphene surfaces were determined, and the adsorption energies （Eb） as well as the Mulliken charge transfers ofNH3 were calculated. The Eb for the graphene are small and seem to be independent of the sites and orientations. The surface epoxy or hydroxyl groups can promote the adsorption of NH3 on the GO; the enhancement of the Eb for the hydroxyl groups is greater than that for the epoxy groups on the surface. The charge transfers from the molecule to the surfaces also exhibit the same trend. The Brōnsted acid sites and Lewis acid sites could stably exist on the GO with surface hydroxyl groups and on the basal, respectively.

Using density functional theory （DFT） calculations, we rationally designed metallic nanocatalysts with ternary transition metals for oxygen reduction reactions （ORRs） in fuel cell applications. We surrounded binary core-shell nanoparticles with a Pt skin layer. To overcome surface segregation of the core 3-d transition metal, we identified the binary alloy Cu0.76Ni0.24 as having strongly attractive atomic interactions by computationally screening 158 different alloy configurations using energy convex hull theory. The PtskinCu0.76Ni0.24 nanoparticle showed better electrochemical stability than pure Pt nanoparticles -3 nm in size. We propose that the underlying mechanism originates from favorable compressive strain on Pt for ORR catalysis and atomic interactions among the nanoparticle shells for electrochemical stability. Our results will contribute to accurate identification and innovative design of promising nanomaterials for renewable energy systems.

The toxic gases,such as CO and NO,are highly dangerous to human health and even cause the death of person and animals in a tiny amount.Therefore,it is very necessary to develop the toxic gas sensors that can instantly monitor these gases.In this work,we have used the first-principles calculations to investigate adsorption of gases on defective graphene nanosheets to seek a suitable material for CO sensing.Result indicates that the vancancy graphene can not selectivly sense CO from air,because O2 in air would disturb the sensing signals of graphene for CO,while the nitrogen-doped graphene is an excellent candidate for selectivly sensing CO from air,because only CO can be chemisorbed on the pyridinic-like N-doped graphene accompanying with a large charge transfer,which can serve as a useful electronic signal for CO sensing.Even in the environment with NO,the N-doped graphene can also detect CO selectively.Therefore,the N-doped graphene is an excellent material for selectively sensing CO,which provides useful information for the design and fabrication of the CO sensors.

The degradation of Pt nanoparticles （NPs） in fuel cell cathodes leads to the loss of the precious metal catalyst. While the effect of NP size on Pt dissolution has been studied extensively, the influence of NP shape is largely unexplored. Because of the recent development of experimental methods to control the shape of metal NPs, rational guidelines/insights on the shape effects on NP stability are imperative. In this study, first-principles calculations based on density functional theory were conducted to determine the stability of 1-2 nm Pt NPs against Pt dissolution and coalescence with respect to NP shape. Toward dissolution, the stability of the Pt NPs increases in the following order： Hexagonal close-packed 〈 icosahedral 〈 cuboctahedral 〈 truncated octahedral. This trend is attributed to the synergy of the oxygen adsorption strength and the local coordination of the Pt atoms. With respect to coalescence, the size of a NP is related to its propensity to coalesce or detach/migrate to form larger particles. The stability of the Pt NPs was found to increase in the following order： Hexagonal close-packed 〈 truncated octahedral 〈 cuboctahedral 〈 icosahedral, and was correlated with the cohesive energies of the particles. By combining the characteristic stabilities of the shapes, new ＂metal-interfaced＂ Pt-based coreshell architectures were proposed that should be more stable than pure Pt nanoparticles with respect to both dissolution and coalescence.

The elasticity of minerals at high temperature and pressure （PT） is critical for constraining the composition and temperature of the Earth＇s interior and understand better the deep water cycle and the dynamic Earth. First-principles calcula- tions without introducing any adjustable parameters, whose results can be comparable to experimental data, play a more and more important role in investigating the elasticity of minerals at high PT mainly because of （1） the quick increasing of computational powers and （2） advances in method. For example, the new method reduces the computation loads to one-tenth of the traditional method with the comparable precise as the traditional method. This is extraordinarily helpful because first-principles calculations of the elasticity of minerals at high PT are extremely time-consuming. So far the elasticity of most of lower mantle minerals has been investigated in detail. We have good idea on the effect of temperature, pressure, and iron concentration on elasticity of main minerals of the lower mantle and the unusual softening in bulk modulus by the spin crosso- ver of iron in ferropericlase. With these elastic data the lower mantle has been constrained to have 10-15 wt% ferropericlase, which is sufficient to generate some visible effects of spin crossover in seismic tomography. For example, the spin crossover causes that the temperature sensitivity of P wave at the depth of -1700 km is only a fraction of that at the depth of -2300 kin. The disruptions of global P wave structure and of P wave image below hotspots such as Hawaii and Iceland at similar depth are in consistence with the spin crossover effect of iron in ferropericlase. The spin crossover, which causes anomalous ther- modynamic properties of ferropericlase, has also been found to play a control role for the two features of the large low shear velocity provinces （LLSVPs）： the sharp edge and high elevation up to 1000 km above core-mantle boundary. All these results clearly suggest the spin crossover of iron in the lower mantle. The theoretical investigations for the elasticity of minerals at the upper mantle and water effect on elasticity of minerals at the mantle transition zone and subducting slab have also been con- ducted extensively. These researches are critical for understanding better the composition of the upper mantle and water dis- tribution and transport in the Earth＇s mantle. Most of these were static calculations, which did not include the vibrational （temperature） effect on elasticity, although temperature effect on elasticity is basic because of high temperature at the Earth＇s interior and huge temperature difference between the ambient mantle and the subducting slab. Including temperature effect on elasticity of minerals should be important future work. New method developed is helpful for these directions. The elasticity of iron and iron-alloy with various light elements has also been calculated extensively. However, more work is necessary in order to meet the demand for constraining the types and amount of light elements at the Earth＇s core. Keywords Mantle temperature, Mantle composition, Composition of Earth＇s core, Ab initio method

In recent years, trap-related interfacial transport phenomena have received great attention owing to their potential applications in resistive switching devices and photo detectors. Not long ago, one new type of memristive interface that is composed of F-doped SnO2 and Bi2S3 nano-network layers has demonstrated a bivariate-continuous-tunable resistance with a swift response comparable to the one in neuron synapses and with a brain-like memorizing capability. However, the resistive mechanism is still not clearly understood because of lack of evidence, and the limited improvement in the development of the interfacial device. By combining I-V characterization, electron energy-loss spectroscopy, and first- principle calculation, we studied in detail the macro/micro features of the memristive interface using experimental and theoretical methods, and confirmed that its atomic origin is attributed to the traps induced by O-doping. This implies that impurity-doping might be an effective strategy for improving switching features and building new interfacial memristors.

Inorganic solid electrolytes have distinguished advantages in terms of safety and stability, and are promising to substitute for conventional organic liquid electrolytes. However, low ionic conductivity of typical candidates is the key problem. As connective diffusion path is the prerequisite for high performance, we screen for possible solid electrolytes from the 2004 International Centre for Diffraction Data （ICDD） database by calculating conduction pathways using Bond Valence （BV） method. There are 109846 inorganic crystals in the 2004 ICDD database, and 5295 of them contain lithium. Except for those with toxic, radioactive, rare, or variable valence elements, 1380 materials are candidates for solid electrolytes. The rationality of the BV method is approved by comparing the existing solid electrolytes＇ conduction pathways we had calculated with those from ex- periments or first principle calculations. The implication for doping and substitution, two important ways to improve the conductivity, is also discussed. Among them LizCO3 is selected for a detailed comparison, and the pathway is reproduced well with that based on the density functional studies. To reveal the correlation between connectivity of pathways and conductivity, a/γ-LiAlO2 and Li2CO3 are investigated by the impedance spectrum as an example, and many experimental and theoretical studies are in process to indicate the relationship between property and structure. The BV method can calculate one material within a few minutes, providing an efficient way to lock onto targets from abundant data, and to investigate the struc- ture-property relationship systematically.