Complex modeling: a strategy and software program for combining multiple information sources to solve ill posed structure and nanostructure inverse problems

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Abstract

A strategy is described for regularizing ill posed structure and nanostructure scattering inverse problems ( i.e.structure solution) from complex material structures. This paper describes both the philosophy and strategy of the approach, and a software implementation, DiffPy Complex Modeling Infrastructure ( DiffPy-CMI).

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C L Farrow, P. Juhás, Anthony Liu … (2007)

PDFfit2 is a program as well as a library for real-space refinement of crystal structures. It is capable of fitting a theoretical three-dimensional (3D) structure to atomic pair distribution function data and is ideal for nanoscale investigations. The fit system accounts for lattice constants, atomic positions and anisotropic atomic displacement parameters, correlated atomic motion, and experimental factors that may affect the data. The atomic positions and thermal coefficients can be constrained to follow the symmetry requirements of an arbitrary space group. The PDFfit2 engine is written in C++ and is accessible via Python, allowing it to inter-operate with other Python programs. PDFgui is a graphical interface built on the PDFfit2 engine. PDFgui organizes fits and simplifies many data analysis tasks, such as configuring and plotting multiple fits. PDFfit2 and PDFgui are freely available via the Internet.

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The design and fabrication of three-dimensional multifunctional architectures from the appropriate nanoscale building blocks, including the strategic use of void space and deliberate disorder as design components, permits a re-examination of devices that produce or store energy as discussed in this critical review. The appropriate electronic, ionic, and electrochemical requirements for such devices may now be assembled into nanoarchitectures on the bench-top through the synthesis of low density, ultraporous nanoarchitectures that meld high surface area for heterogeneous reactions with a continuous, porous network for rapid molecular flux. Such nanoarchitectures amplify the nature of electrified interfaces and challenge the standard ways in which electrochemically active materials are both understood and used for energy storage. An architectural viewpoint provides a powerful metaphor to guide chemists and materials scientists in the design of energy-storing nanoarchitectures that depart from the hegemony of periodicity and order with the promise--and demonstration--of even higher performance (265 references).

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B. Zhang, L. M. Pan, O. Mashtalir … (2014)

By etching Nb4AlC3 powders in hydrofluoric acid, a phase-pure, highly conductive, Nb4C3 MXene – the second with formula M4X3 – was produced. The latter's structure was investigated using pair distribution function analysis.