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Register a new userAtomic structure of the continuous random network of amorphous C[(C6H4)2]2, PAF-1
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We demonstrate that the amorphous material PAF-1, C[(C6H4)2]2, forms a continuous random network in which tetrahedral carbon sites are connected by 4,4-biphenyl linkers. Experimental neutron total scattering measurements on deuterated, hydrogenous, and null-scattering samples agree with molecular dynamics simulations based on this model. From the MD model, we are able for the first time to interrogate the atomistic structure. The small-angle scattering is consistent with Porod scattering from particle surfaces, of the form Q^{-4}, where Q is the scattering vector. We measure a distinct peak in the scattering at Q = 0.45 {AA}^{-1}, corresponding to the first sharp diffraction peak in amorphous silica, which indicates the structural analogy between these two amorphous tetrahedral networks.
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We use a Monte Carlo bond-switching method to study systematically the thermodynamic properties of a continuous random network model, the canonical model for such amorphous systems as a-Si and a-SiO$_2$. Simulations show first-order melting into an amorphous state, and clear evidence for a glass transition in the supercooled liquid. The random-network model is also extended to study heterogeneous structures, such as the interface between amorphous and crystalline Si.
The nature of the amorphous state has been notably difficult to ascertain at the microscopic level. In addition to the fundamental importance of understanding the amorphous state, potential changes to amorphous structures as a result of radiation damage have direct implications for the pressing problem of nuclear waste encapsulation. Here, we develop new methods to identify and quantify the damage produced by high-energy collision cascades that are applicable to amorphous structures and perform large-scale molecular dynamics simulations of high-energy collision cascades in a model zircon system. We find that, whereas the averaged probes of order such as pair distribution function do not indicate structural changes, local coordination analysis shows that the amorphous structure substantially evolves due to radiation damage. Our analysis shows a correlation between the local structural changes and enthalpy. Important implications for the long-term storage of nuclear waste follow from our detection of significant local density inhomogeneities. Although we do not reach the point of convergence where the changes of the amorphous structure saturate, our results imply that the nature of this new converged amorphous state will be of substantial interest in future experimental and modelling work.
The magnetic properties of polycrystalline Tb(Co_{x}Ni_{1-x})_{2}B_{2}C (x=0.2,0.4,0.6,0.8) samples were probed by magnetization, specific heat, ac susceptibility, and resistivity techniques. For x{ eq}0.4, the obtained curves are consistent with the features expected for the corresponding magnetic modes, namely k_{1}=(0.55,0,0) at x=0; k_{2}=([nicefrac] icefrac{1}{2}</LaTeX>,0,[nicefrac]<LaTeX> icefrac{1}{2}) at x= 0.2; k_{3}=(0,0,[nicefrac] icefrac{1}{3}) at x= 0.6, and k_{4}=(0,0,0) at x= 0.8 and 1. For x=0.4, even though the neutron diffraction indicates a k_{2} mode, but with a reduced magnetic moment, the magnetization, the ac susceptibility, and resistivity indicate two magnetic events; furthermore, deviation from Curie-Weiss behavior is observed below 150 K for this sample. These features, together with the evolution of both magnetic moment and critical temperature, are attributed to an interplay between competing magnetic couplings; for the particular x=0.4 case, additional factors such as crystalline electric field effects may be in operation.
Recent studies on Rb2Ti2O5 crystals have demonstrated remarkable electrical properties. This material exhibits colossal electrical polarization between 200 K and 330 K. In the present work, we report on the observation of memory effects in Rb2Ti2O5 due to charge accumulation and we discuss the genuine memristive character of this material. An analytical model is proposed for the system, which takes into account the ionic diffusion and ionic migration and is in good agreement with the observed volatile memristive properties of the material.
The topological electronic properties of orthorhombic-phase Mo$_{2}$C and W$_{2}$C superconductors have been studied based on first-principles electronic structure calculations. Our studies show that both Mo$_{2}$C and W$_{2}$C are three-dimensional strong topological insulators defined on curved Fermi levels. The topological surface states on the (001) surface of Mo$_{2}$C right cross the Fermi level, while those of W$_{2}$C pass through the Fermi level with slight electron doping. These surface states hold helical spin textures and can be induced to become superconducting via a proximity effect, giving rise to an equivalent $p+ip$ type superconductivity. Our results show that Mo$_{2}$C and W$_{2}$C can provide a promising platform for exploring topological superconductivity and Majorana zero modes.
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