Multiphonon: Phonon Density of States tools for Inelastic Neutron Scattering Powder Data
The multiphonon python package calculates phonon density of states, a reduced representation of vibrational property of condensed matter (see, for example, Section “Density of Normal Modes” in Chapter 23 “Quantum Theory of the Harmonic Crystal” of (Ashcroft and Mermin 2011)), from inelastic neutron scattering (see, for example (B. Fultz et al. 2006–2016)) spectrum from a powder sample. Inelastic neutron spectroscopy (INS) is a probe of excitations in solids of vibrational or magnetic origins. In INS, neutrons can lose(gain) energy to(from) the solid in the form of quantized lattice vibrations – phonons. Measuring phonon density of states is usually the first step in determining the phonon properties of a material experimentally. Phonons play a very important role in understanding the physical properties of a solid, including thermal conductivity and electrical conductivity. Hence, INS is an important tool for studying thermoelectric materials (Budai et al. 2014, Li et al. (2015)), where low thermal conductivity and high electrical conductivity are desired. Study of phonon entropy also made important contributions to the research of thermal dynamics and phase stability of materials (B. Fultz 2010, bogdanoff2002phonon, swan2006vibrational).
- Research Organization:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Grant/Contract Number:
- AC05-00OR22725
- OSTI ID:
- 1422991
- Journal Information:
- Journal of Open Source Software, Vol. 3, Issue 21; ISSN 2475-9066
- Publisher:
- Open Source Initiative - NumFOCUS; Copyright - Open JournalsCopyright Statement
- Country of Publication:
- United States
- Language:
- English
Neutron scattering measurements of phonons in nickel at elevated temperatures
|
journal | March 2007 |
Metallization of vanadium dioxide driven by large phonon entropy
|
journal | November 2014 |
Orbitally driven giant phonon anharmonicity in SnSe
|
journal | October 2015 |
Vibrational thermodynamics of materials
|
journal | May 2010 |
Analysis of Water Coupling in Inelastic Neutron Spectra of Uranyl Fluoride
|
journal | July 2019 |
Super-resolution energy spectra from neutron direct-geometry spectrometers
|
journal | October 2019 |
Impact of anharmonicity on the vibrational entropy and specific heat of
|
journal | June 2019 |
Similar Records
Probing phonons in plutonium
Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides (Final Report)