6533b85ffe1ef96bd12c1161
RESEARCH PRODUCT
Negative thermal expansion of ScF 3 : first principles vs empirical molecular dynamics
Mara PutninaMatthias KrackYuri RafalskijDmitry BocharovAlexei Kuzminsubject
Materials scienceThermodynamics02 engineering and technologyCrystal structure021001 nanoscience & nanotechnology01 natural sciencesThermal expansionMolecular dynamicsLattice constantMolecular geometryNegative thermal expansion0103 physical sciencesAtom:NATURAL SCIENCES:Physics [Research Subject Categories]010306 general physics0210 nano-technologyAnisotropydescription
The calculations were performed on the Paul Scherrer Institute cluster Merlin4, HPC resources of the Swiss National Supercomputing Centre in Lugano (project ID s626) as well as at the Latvian SuperCluster (LASC). Authors are greatly indebted to S. Ali, D. Gryaznov, R.A. Evarestov, M. Isupova, A. Kalinko, V. Kashcheyevs, V. Pankratov, S. Piskunov, A. I. Popov, J. Purans, F. Rocca, L. Shirmane, P. Zˇguns, and Yu. F. Zhukovskii for many stimulating discussions. Financial support provided by project No. 1.1.1.2/VIAA/l/16/147 (1.1.1.2/16/I/001) under the activity “Post-doctoral research aid” realized at the Institute of Solid State Physics, University of Latvia is greatly acknowledged.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2019-03-25 | IOP Conference Series: Materials Science and Engineering |