arXiv subjects

Philip N. H. Nakashima

Publications and source records attributed to Philip N. H. Nakashima.

4 recordsLinked to original sources

arXiv2025

Mapping vacancy and bonding electron distributions around aluminium nanovoids

All materials have defects and many contain nanostructures, both of which disrupt chemical bonding - the basis of materials properties. No experimental measurements of bonding electron distributions associated with defects and nanostructures have ever been possible. We present a method enabling such measurements and interrogate nanovoids surrounded by vacancies - the most fundamental of nanostructures and defects - in aluminium. We measure the volume of a vacancy with 3% uncertainty and map vacancy concentrations surrounding nanovoids with nanometre resolution in three dimensions where previously only two-dimensional mapping was possible. We discover that radiation-damaged voids can "heal". Our bonding measurements are depth-resolved, vacancy-sensitive, and agree with density functional theory. This work opens bonding electron density measurements to inhomogeneous nanostructured multi-phased materials so that the electronic origins of phenomena such as strengthening, weakening, interface functionality, solute diffusion and phase transformations within them may be revealed.

cond-mat.mtrl-sci↗

arXiv2021

An experimental approach to mapping chemical bonds in nanostructured materials

We introduce a number of techniques in quantitative convergent-beam electron diffraction under development by our group and discuss the basis for measuring interatomic electrostatic potentials (and therefore also electron densities), localised at sub-nanometre scales, with sufficient accuracy and precision to map chemical bonds in and around nanostructures in nanostructured materials. This has never been possible as experimental measurements of bonding have always been restricted to homogeneous single-phased crystals.

cond-mat.mtrl-sci↗

arXiv2020

Measuring Density Functional Parameters from Electron Diffraction Patterns

We have integrated density functional theory (DFT) into quantitative convergent-beam electron diffraction (QCBED) to create a synergy between experiment and theory called QCBED-DFT. This synergy resides entirely in the electron density which, in real materials, gives rise to the experimental CBED patterns used by QCBED-DFT to refine DFT model parameters. We used it to measure the Hubbard energy, U, for two strongly correlated electron systems, NiO and CeB6 (UNiO = 7.4 +/- 0.6 eV and UCeB6 = 3.0 +/- 0.6 eV), and the boron position parameter, x, for CeB6 (x = 0.1992 +/- 0.0003). In verifying our measurements, we demonstrate an accuracy test for any modelled electron density.

cond-mat.str-el↗

arXiv2020

The Crystallography of Aluminum and its Alloys

This chapter begins with pure aluminium and a discussion of the form of the crystal structure and different unit cells that can be used to describe the crystal structure. Measurements of the face-centred cubic lattice parameter and thermal expansion coefficient in pure aluminium are reviewed and parametrisations given that allow the reader to evaluate them across the full range of temperatures where aluminium is a solid. A new concept called the vacancy triangle is introduced and demonstrated as an effective means for determining vacancy concentrations near the melting point of aluminium. The Debye-Waller factor, quantifying the thermal vibration of aluminium atoms in pure aluminium, is reviewed and parametrised over the full range of temperatures where aluminium is a solid. The nature of interatomic bonding and the history of its characterisation in pure aluminium is reviewed with the unequivocal conclusion that it is purely tetrahedral in nature. The crystallography of aluminium alloys is then discussed in terms of all of the concepts covered for pure aluminium, using prominent alloy examples. The electron density domain theory of solid-state nucleation and precipitate growth is introduced and discussed as a new means of rationalising phase transformations in alloys from a crystallographic point of view.

cond-mat.mtrl-sci↗