title: Mechanical properties of mesoporous ceria nanoarchitectures.
abstract: Architectural constructs are engineered to impart desirable mechanical properties facilitating bridges spanning a thousand meters and buildings nearly 1 km in height. However, do the same 'engineering-rules' translate to the nanoscale, where the architectural features are less than 0.0001 mm in size? Here, we calculate the mechanical properties of a porous ceramic functional material, ceria, as a function of its nanoarchitecture using molecular dynamics simulation and predict its yield strength to be almost two orders of magnitude higher than the parent bulk material. In particular, we generate models of nanoporous ceria with either a hexagonal or cubic array of one-dimensional pores and simulate their responses to mechanical load. We find that the mechanical properties are critically dependent upon the orientation between the crystal structure (symmetry, direction) and the pore structure (symmetry, direction).
authors.affiliation: School of Physical Sciences, University of Kent, Canterbury, CT2 7NZ, UK. d.c.sayle@kent.ac.uk.
authors.forename: Thi X T
authors.initials: TX
authors.lastname: Sayle
authors.forename: Beverley J
authors.initials: BJ
authors.lastname: Inkson
authors.forename: Günter
authors.initials: G
authors.lastname: Möbus
authors.forename: Stephen C
authors.initials: SC
authors.lastname: Parker
authors.forename: Sudipta
authors.initials: S
authors.lastname: Seal
authors.forename: Dean C
authors.initials: DC
authors.lastname: Sayle
mesh_terms: D002563:Cerium / Q000737:chemistry*; D055595:Mechanical Phenomena; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D049329:Nanostructures / Q000737:chemistry*; D016062:Porosity
chemical_list: D002563:Cerium