Abstract
Ab initio (or first principles) approaches are able to predict materials properties without the use of any adjustable parameters. This chapter presents some of our recently developed techniques for the ab initio evaluation of the lattice thermal conductivity of crystalline bulk materials and alloys, and nanoscale materials including embedded nanoparticle composites.
| Original language | English |
|---|---|
| Pages (from-to) | 137-173 |
| Number of pages | 37 |
| Journal | Topics in Applied Physics |
| Volume | 128 |
| DOIs | |
| State | Published - 2014 |
| Externally published | Yes |
Funding
We thank A. Ward, I. Savic, S. Wang, G. Deinzer, M. Malorny, K. Esfarjani, A. Kundu, and N. A. Katcho, for their contribution to the works cited or summarized in this chapter. We are grateful to A. Shakouri, L. Shi, F. Mauri, M. Lazzeri, and N. Vast for helpful discussions. We acknowledge support from the National Science Foundation under grant Nos. 1066634 and 1066406, the EU, Agence Nationale de la Recherche, CEA, and Fondation Nanosciences. L.L. acknowledges support from DARPA and from the NRC/NRL Research Associateship Program. A portion of the calculations discussed in this chapter were calculated using the Intel Cluster at the Cornell Nanoscale Facility, part of the National Nanotechnology Infrastructure Network funded by the NSF.
| Funders | Funder number |
|---|---|
| National Science Foundation | 1066634, 1066406 |
| Defense Advanced Research Projects Agency | |
| Fondation Nanosciences | |
| U.S. Naval Research Laboratory | |
| National Research Council Canada | |
| European Commission | |
| Agence Nationale de la Recherche |