All Outputs (16)

Two dimensional modelling of the interaction between electromagnetic waves and plasma-metamaterial composite structures using the particle-in-cell method (2025)
Journal Article

In this work we (i) extend previous 1D studies of electromagnetic (EM) wave propagation in an over-dense plasma-metamaterial composite into two spatial dimensions and (ii) study blocking of EM waves by the composite 2D structures (barriers). Such bar... Read More about Two dimensional modelling of the interaction between electromagnetic waves and plasma-metamaterial composite structures using the particle-in-cell method.

Transition from gas-like to liquid-like behavior in supercritical N2 (2019)
Journal Article
Proctor, J., Pruteanu, C., Morrison, I., Crowe, I., & Loveday, J. (2019). Transition from gas-like to liquid-like behavior in supercritical N2. Journal of Physical Chemistry Letters, 10(21), 6584-6589. https://doi.org/10.1021/acs.jpclett.9b02358

We have studied in detail the transition from gas-like to rigid liquidlike behavior in supercritical N2 at 300 K (2.4 TC). Our study combines neutron diffraction and Raman spectroscopy with ab initio molecular dynamics simulations. We observe a narr... Read More about Transition from gas-like to liquid-like behavior in supercritical N2.

Observation of liquid–liquid phase transitions in ethane at 300 K (2018)
Journal Article
Proctor, J., Bailey, M., Morrison, I., Hakeem, M., & Crowe, I. (2018). Observation of liquid–liquid phase transitions in ethane at 300 K. Journal of Physical Chemistry B, 122(44), 10172-10178. https://doi.org/10.1021/acs.jpcb.8b07982

We have conducted Raman spectroscopy
experiments on liquid ethane (C2H6) at 300 K, obtaining a
large amount of data at very high resolution. This has enabled
the observation of Raman peaks expected but not previously
observed in liquid ethane and... Read More about Observation of liquid–liquid phase transitions in ethane at 300 K.

The use of in-situ ion-irradiation/TEM techniques to study radiation damage in SiC (2014)
Thesis
Pawley, C. The use of in-situ ion-irradiation/TEM techniques to study radiation damage in SiC. (Thesis). University of Salford

SiC is a material currently under consideration to be used in future generations of fission and fusion reactors where it will be subjected to high temperatures and significant fluxes of energetic neutrons. The work reported in this thesis aims to ans... Read More about The use of in-situ ion-irradiation/TEM techniques to study radiation damage in SiC.

The pressure–temperature phase diagram of MgH2 and isotopic substitution (2011)
Journal Article

Computational thermodynamics using density functional theory ab initio codes is a powerful tool for calculating phase diagrams. The method is usually applied at the standard pressure of p = 1 bar and where the Gibbs energy is assumed to be equal to t... Read More about The pressure–temperature phase diagram of MgH2 and isotopic substitution.

Stability of transition metal doped magnesium hydride high-pressure phases (2010)
Thesis
Moser, D. Stability of transition metal doped magnesium hydride high-pressure phases. (Thesis). Salford : University of Salford

MgH2 is hydrogen dense but normally has a rutile structure, which is too
stable with too low a hydrogen diffusion rate for practical applications. At
pressures of several GPa a CaF2 structure phase has been predicted for MgH2 .
With a small fracti... Read More about Stability of transition metal doped magnesium hydride high-pressure phases.

The dependence of the hydrogen sorption capacity of single-walled carbon nanotubes on the concentration of catalyst (2009)
Journal Article

The adsorption of hydrogen on single-walled carbon nanotubes was measured using micro-gravimetric nitrogen and hydrogen adsorption isotherms at 77 K for gas pressures of up to 1 bar (nitrogen) and 12 bar (hydrogen). Results show that surface area and... Read More about The dependence of the hydrogen sorption capacity of single-walled carbon nanotubes on the concentration of catalyst.

Effect of H on the crystalline and magnetic structures of the YCo3-H(D) system. I. YCo3 from neutron powder diffraction and first-principles calculations (2007)
Journal Article
neutron powder diffraction and first-principles calculations. Physical review B: Condensed matter and materials physics, 76(1), 184443-184454. https://doi.org/10.1103/PhysRevB.76.184443

This paper reports investigations into the influence of hydrogen on the magnetic properties of the YCo3-H
system. We report results on the magnetic structure and magnetic transitions of YCo3 using a combination of
neutron powder diffraction measure... Read More about Effect of H on the crystalline and magnetic structures of the YCo3-H(D) system. I. YCo3 from neutron powder diffraction and first-principles calculations.

Effect of H on the crystalline and magnetic structures of the Y-Co3 H(D) system. II YCo-H(D) from X-ray and neutron powder diffraction (2007)
Journal Article

The crystalline and magnetic structures of the YCo3
-H(D) system have been investigated by means of x-ray
and neutron diffraction with the objective of understanding the complex magnetic changes that are observed in
this system as hydrogen is adde... Read More about Effect of H on the crystalline and magnetic structures of the Y-Co3 H(D) system. II YCo-H(D) from X-ray and neutron powder diffraction.

Ab initio studies of structure and magnetic structure in YCo3H2 (2006)
Journal Article
Cui, X., Liu, J., Morrison, I., & Ross, D. (2006). Ab initio studies of structure and magnetic structure in YCo3H2. ChemInform, 37(9), 136-139. https://doi.org/10.1002/chin.200609003

We present an ab initio density functional study of magnetic phase transitions in the YCo3H2 system. The augmented plane wave and local orbital method as employed in the WIEN2K code is used to predict the structure and electronic structure of this co... Read More about Ab initio studies of structure and magnetic structure in YCo3H2.

Ab-initio density-functional lattice-dynamics studies of ice (2003)
Journal Article
Côté, A., Morrison, I., Cui, X., Jenkins, S., & Ross, D. (2003). Ab-initio density-functional lattice-dynamics studies of ice. Canadian Journal of Physics, 81(1-2), 115-122. https://doi.org/10.1139/p03-003

We present the results of first-principles computational studies of the dynamical properties of hexagonal ice using both the ab-initio pseudopotential method and the full-potential augmented plane-wave method. Properties obtained using both the gener... Read More about Ab-initio density-functional lattice-dynamics studies of ice.

A computational study of photoisomerization in Al3O3- ­clusters (2002)
Journal Article
Cui, X., Morrison, I., & Han, J. (2002). A computational study of photoisomerization in Al3O3- ­clusters. Journal of Chemical Physics, 117(3), 1077-1084. https://doi.org/10.1063/1.1484387

Ab initio calculations are employed to understand the photoisomerization process in small Al3O3- clusters. This process is the first example of a photoinduced isomerization observed in an anion cluster gas-phase system. Potential energy surfaces for... Read More about A computational study of photoisomerization in Al3O3- ­clusters.

Ordering in a fluid inert gas confined by flat surfaces (2002)
Journal Article

High-resolution transmission electron microscopy images of room-temperature fluid xenon in small faceted cavities in aluminum reveal the presence of three well-defined layers within the fluid at each facet. Such interfacial layering of simple liquids... Read More about Ordering in a fluid inert gas confined by flat surfaces.

The dependence on structure of the projected vibrational density of states of various phases of ice as calculated by ab initio methods (2001)
Journal Article
Jenkins, S., & Morrison, I. (2001). The dependence on structure of the projected vibrational density of states of various phases of ice as calculated by ab initio methods. Journal of Physics: Condensed Matter, 13(41), 9207-9229. https://doi.org/10.1088/0953-8984/13/41/312

We determine the structural data of seven of the polymorphs of ice (ice Ih, ice Ic, ice IX, ice II, ice VI, ice VII and ice VIII) from ab initio calculations. The dynamical properties have been analysed within the harmonic approximation via a finite-... Read More about The dependence on structure of the projected vibrational density of states of various phases of ice as calculated by ab initio methods.

Ab initio studies of the structural, dynamical and thermodynamical properties of graphitic and hydrogenated graphitic materials and their potential for hydrogen storage
Thesis
Khalil, R. Ab initio studies of the structural, dynamical and thermodynamical properties of graphitic and hydrogenated graphitic materials and their potential for hydrogen storage. (Thesis). Physics and Materials Research Centre

The study presented in this PhD thesis is related to exploration of the
properties of graphitic materials within the frame-work of ab initio methods.
Structural and dynamical properties of graphitic materials are evaluated using the ab
initio p... Read More about Ab initio studies of the structural, dynamical and thermodynamical properties of graphitic and hydrogenated graphitic materials and their potential for hydrogen storage.

Nonlinear response of photosensitive materials
Thesis
materials. (Dissertation). University of Salford