Abstract
This work provides an up-to-date overview of recent developments in neutron spectroscopic techniques and associated computational tools to interrogate the structural properties and dynamical behavior of complex and disordered materials, with a focus on those of a soft and polymeric nature. These have and continue to pave the way for new scientific opportunities simply thought unthinkable not so long ago, and have particularly benefited from advances in high-resolution, broadband techniques spanning energy transfers from the meV to the eV. Topical areas include the identification and robust assignment of low-energy modes underpinning functionality in soft solids and supramolecular frameworks, or the quantification in the laboratory of hitherto unexplored nuclear quantum effects dictating thermodynamic properties. In addition to novel classes of materials, we also discuss recent discoveries around water and its phase diagram, which continue to surprise us. All throughout, emphasis is placed on linking these ongoing and exciting experimental and computational developments to specific scientific questions in the context of the discovery of new materials for sustainable technologies.
Highlights
Materials Physics Center, CSIC-UPV/EHU, Paseo Manuel de Lardizabal 5, Polish Academy of Sciences, Center of Molecular and Macromolecular Studies, Sienkiewicza 112, 90-363 Lodz, Poland
A limitation that needs to be kept in mind is the lack of access to small Qs at high Es, which results in a damping of the intensity of fundamental phonon excitations with energy transfer, accompanied by a concomitant increase of the intensity of overtones. Notwithstanding this limitation, this review amply demonstrates the versatility and power of this novel instrumentation in the study of molecular systems, where a high spectral resolution across a broad energy-transfer range becomes the key figure of merit
Instrument developments at neutron sources have continued to support these research programmes, including: (i) a new Target-Station 2 (TS2) at ISIS, which has considerably improved the flux on TOSCA at low-energies; (ii) developments in sample environment equipment, including advanced gas-handling capabilities; (iii) ongoing developments in indirect-geometry instruments, reducing the requisite sample quantities considerably [137,138,139,140,141]; (iv) the commissioning of new instruments, like VISION at the SNS and LAGRANGE at the ILL [143], or the design of VESPA for the European Spallation Source (ESS) [1]; and (v) progress in the field of ab initio modeling and its integration with experiments—as shown in Table 1, we underline the substantial increase over time in the number of publications using solid-state DFT
Summary
The use of the neutron as an exquisite probe of the structure and dynamics of condensed matter is well-established and continues to evolve in exciting directions. Establishing the mechanism of stabilization of the perovskite phase (which from the outset stems from the softness of the iodoplumbate framework) can facilitate the design of efficient routes for the further optimization of these solid solutions In closing this discussion, we note that to date a number of tools has been developed to support neutron scattering experiments with AIMD simulations, including calculations of the Vibrational Densities of States or VDOS (TRAVIS [182], MDANSE [183], OCLIMAX [184], DYNASOR [185]), as well as anharmonic phonon-dispersion relations at finite temperatures (DYNASOR [185], DynaPhoPy [186], phq [187]). The same color coding has been used in all panels. [Unpublished data]
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