- Title
- Insight into lattice thermal impedance via equilibrium molecular dynamics: case study on Al
- Creator
- Evteev, Alexander V.; Levchenko, Elena V.; Momenzadeh, Leila; Belova, Irina V.; Murch, Graeme E.
- Relation
- ARC
- Relation
- Philosophical Magazine Vol. 96, Issue 6, p. 596-619
- Publisher Link
- http://dx.doi.org/10.1080/14786435.2016.1143569
- Publisher
- Taylor & Francis
- Resource Type
- journal article
- Date
- 2016
- Description
- Using results of equilibrium molecular dynamics simulation in conjunction with the Green–Kubo formalism, we present a general treatment of thermal impedance of a crystal lattice with a monatomic unit cell. The treatment is based on an analytical expression for the heat current autocorrelation function which reveals, in a monatomic lattice, an energy gap between the origin of the phonon states and the beginning of the energy spectrum of the so-called acoustic short-range phonon modes. Although, we consider here the f.c.c. Al model as a case example, the analytical expression is shown to be consistent for different models of elemental f.c.c. crystals over a wide temperature range. Furthermore, we predict a frequency ‘window’ where the thermal waves can be generated in a monatomic lattice by an external periodic temperature perturbation.
- Subject
- thermal transport; thermal conductivity; phonons; molecular dynamics; Green–Kubo formalism; aluminium
- Identifier
- http://hdl.handle.net/1959.13/1322380
- Identifier
- uon:24576
- Identifier
- ISSN:1478-6435
- Language
- eng
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