Abstract
Recent developments in first-principles lattice dynamics and classical force field based molecular dynamics are revolutionising the field of neutron spectroscopy. Herein we present a short review of these methods, their critical role in the supporting of cutting-edge experiments, and how they are improved by matching experimental data. We begin with a brief overview of how lattice dynamics calculations can be compared to inelastic neutron scattering (INS) and molecular dynamics simulations to both INS and quasi-elastic neutron scattering (QENS). We then provide a series of exemplar applications where lattice dynamics and molecular dynamics have been used in conjunctiowith neutron spectroscopy to bring significant understanding to topical areas of materials science namely: (i) lattice dynamics and INS for the study of hybrid organic-inorganic perovskites (ii) lattice dynamics and INS for the study of flexible porous solids and (iii) molecular dynamics and QENS for probing molecular behaviour in zeolite catalysis. In all three cases, the understanding gained through the synergy of experiment and computation would have been significantly reduced using either in isolation. Finally, we consider the current state of the art, describing outstanding challenges and suggesting future directions in this exciting and fertile area of physical science.
| Original language | English |
|---|---|
| Article number | 072001 |
| Pages (from-to) | 1-18 |
| Number of pages | 18 |
| Journal | Journal of Physics Communications |
| Volume | 4 |
| Issue number | 7 |
| DOIs | |
| State | Published - Jul 2020 |
Funding
This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US Government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). MRR acknowledges the US Department of Energy (DOE) Office of Science (Basic Energy Sciences) for research funding and the National Energy Research Scientific Computing Center (NERSC), a DOE Office of Science User Facility operated under Contract No. DE-AC02-05CH11231 for access to supercomputing resources. AJOM acknowledges Roger and Sue Whorrod for provision of a Whorrod Fellowship.
Keywords
- Halide perovskites
- Lattice dynamics
- Metal-organic frameworks
- Molecular dynamics
- Neutron scattering
- Neutron science
- Zeolites