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Molecular dynamics simulation of radiation damage cascades in diamond (2015)
Journal Article
Buchan, J., Robinson, M., Christie, H., Roach, D., Ross, D., & Marks, N. (2015). Molecular dynamics simulation of radiation damage cascades in diamond. Journal of Applied Physics, 117(24), https://doi.org/10.1063/1.4922457

Radiation damage cascades in diamond are studied by molecular dynamics simulations employing the Environment Dependent Interaction Potential for carbon. Primary knock-on atom (PKA) energies up to 2.5 keV are considered and a uniformly distributed set... Read More about Molecular dynamics simulation of radiation damage cascades in diamond.

Simulating radiation damage cascades in graphite (2014)
Journal Article
Christie, H., Robinson, M., Roach, D., Ross, D., Suarez-Martinez, I., & Marks, N. (2015). Simulating radiation damage cascades in graphite. Carbon, 81, 105-114. https://doi.org/10.1016/j.carbon.2014.09.031

Molecular dynamics simulation is used to study radiation damage cascades in graphite. High statistical precision is obtained by sampling a wide energy range (100–2500 eV) and a large number of initial directions of the primary knock-on atom. Chemical... Read More about Simulating radiation damage cascades in graphite.

A study of the porosity of nuclear graphite using small-angle neutron scattering (2013)
Journal Article
Mileeva, Z., Ross, D., & King, S. (2013). A study of the porosity of nuclear graphite using small-angle neutron scattering. Carbon, 64, 20-26. https://doi.org/10.1016/j.carbon.2013.06.030

Small angle neutron scattering (SANS) measures porosity in nuclear graphites, including both open pores, caused by escaping decomposition gases, and internal cracks (in coke particles) generated by anisotropic thermal contraction along the c-directio... Read More about A study of the porosity of nuclear graphite using small-angle neutron scattering.

The interpretation of polycrystalline coherent inelastic neutron scattering from aluminium (2013)
Journal Article
Roach, D., Ross, D., Gale, J., & Taylor, J. (2013). The interpretation of polycrystalline coherent inelastic neutron scattering from aluminium. Journal of Applied Crystallography, 46, 1755-1770. https://doi.org/10.1107/S0021889813023728

A new approach to the interpretation and analysis of coherent inelastic neutron scattering from polycrystals (poly-CINS) is presented. Here we describe a simulation of the one-phonon coherent inelastic scattering from a lattice model of an arbitrary... Read More about The interpretation of polycrystalline coherent inelastic neutron scattering from aluminium.

A physico-chemical model of the water vapour sorption isotherm of hardened cementitious materials (2012)
Journal Article
Wang, Y., Wang, X., Scholz, M., & Ross, D. (2012). A physico-chemical model of the water vapour sorption isotherm of hardened cementitious materials. Construction and Building Materials, 35, 941-946. https://doi.org/10.1016/j.conbuildmat.2012.05.021

This paper reports on the recent development of a physico-chemical model for the water retention characteristic of porous media and its application to the prediction of water vapour sorption isotherm of cementitious materials. This research aims to d... Read More about A physico-chemical model of the water vapour sorption isotherm of hardened cementitious materials.

Low frequency sound propagation in activated carbon (2012)
Journal Article
Bechwati, F., Avis, M., Bull, D., Cox, T., Hargreaves, J., Moser, D., …Venegas, R. (2012). Low frequency sound propagation in activated carbon. https://doi.org/10.1121/1.4725761

Activated carbon can adsorb and desorb gas molecules onto and off its surface. Research has examined whether this sorption affects low frequency sound waves, with pressures typical of audible sound, interacting with granular activated carbon. Imped... Read More about Low frequency sound propagation in activated carbon.

The use of small angle neutron scattering with contrast matching and variable adsorbate partial pressures in the study of porosity in activated carbons (2012)
Journal Article
Mileeva, Z., Ross, K., Wilkinson, D., King, S., Ryan, T., & Sharrock, H. (2012). The use of small angle neutron scattering with contrast matching and variable adsorbate partial pressures in the study of porosity in activated carbons. Carbon, 50, 5062-5075. https://doi.org/10.1016/j.carbon.2012.06.046

The porosity of a typical activated carbon is investigated with small angle neutron scattering (SANS), using the contrast matching technique, by changing the hydrogen/deuterium content of the absorbed liquid (toluene) to extract the carbon density at... Read More about The use of small angle neutron scattering with contrast matching and variable adsorbate partial pressures in the study of porosity in activated carbons.

The pressure–temperature phase diagram of MgH2 and isotopic substitution (2011)
Journal Article
Moser, D., Baldissin, G., Bull, D., Riley, D., Morrison, I., Ross, D., …Noreus, D. (2011). The pressure–temperature phase diagram of MgH2 and isotopic substitution. Journal of Physics: Condensed Matter, 23(30), 305403. https://doi.org/10.1088/0953-8984/23/30/305403

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.

In-situ powder neutron diffraction study of non-stoichiometric phase formation during the hydrogenation of Li3N (2011)
Journal Article
Bull, D., Sorbic, N., Moser, D., Telling, M., Smith, R., Gregory, D., & Ross, D. (2011). In-situ powder neutron diffraction study of non-stoichiometric phase formation during the hydrogenation of Li3N. Faraday Discussions, 151, https://doi.org/10.1039/c0fd00020e

The hydrogenation of Li3N at low chemical potential has been studied in situ by time-of-flight powder neutron diffraction and the formation of a nonstoichiometric Li4_2xNH phase and Li4NH observed. The results are interpreted in terms of a model for... Read More about In-situ powder neutron diffraction study of non-stoichiometric phase formation during the hydrogenation of Li3N.

An in situ neutron diffraction measurement of the pressure-temperature evolution of a MgD2:TiD2 mixture (2010)
Journal Article
Moser, D., Bull, D., Cowpe, J., Roach, D., Ross, D., Noreus, D., & Tucker, M. (2010). An in situ neutron diffraction measurement of the pressure-temperature evolution of a MgD2:TiD2 mixture. High Pressure Research, 30(4), 643-652. https://doi.org/10.1080/08957959.2010.533664

The hydrogen storage capacity of Mg–Ti–H films is approximately five times that of conventional metal hydride electrodes in NiMH-batteries. Mg and Ti are considered to be immiscible in the bulk and the ambient pressure phase diagram of Mg and Ti in... Read More about An in situ neutron diffraction measurement of the pressure-temperature evolution of a MgD2:TiD2 mixture.

Pressure-dependent deuterium reaction pathways in the Li-N-D system (2010)
Journal Article
Bull, D., Weidner, E., Shabalin, I., Telling, M., Jewell, C., Gregory, D., & Ross, D. (2010). Pressure-dependent deuterium reaction pathways in the Li-N-D system. Physical Chemistry Chemical Physics, 12, 2089-2097. https://doi.org/10.1039/b903821n

Neutron diffraction data from in situ deuteration and dedeuteration of Li3N are presented under different pressure regimes, whereby reaction pathways differing from the widely reported stoichiometric pathway of Li3N + 2D22Li2ND + LiD + D22LiND2 + 2... Read More about Pressure-dependent deuterium reaction pathways in the Li-N-D system.

The dependence of the hydrogen sorption capacity of single-walled carbon nanotubes on the concentration of catalyst (2009)
Journal Article
Seifi,, M., Ross, D. K., Riley, D., & Morrison, I. (2009). The dependence of the hydrogen sorption capacity of single-walled carbon nanotubes on the concentration of catalyst. Carbon, 47(14), 3184-3191. https://doi.org/10.1016/j.carbon.2009.07.030

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.

Di-hydrogen in cation-substituted zeolite-X - an inelastic neutron scattering study (2007)
Journal Article
Ramirez -Cuesta, A., Mitchell, P., Ross, D., Georgiev, P., Anderson, P., Langmi, H., & Book, D. (2007). Di-hydrogen in cation-substituted zeolite-X - an inelastic neutron scattering study. Journal of Materials Chemistry, 17, 2533-2539. https://doi.org/10.1039/b701167a

An inelastic neutron scattering (INS) study of the rotational–vibrational spectrum of dihydrogen sorbed by zeolite X having substituted sodium, calcium and zinc cations is reported. The rotational–vibrational spectrum of H2 was observed at low energy... Read More about Di-hydrogen in cation-substituted zeolite-X - an inelastic neutron scattering study.

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
Liu, J., Cui, X., Georgiev, P. A., Morrison, I., Ross, D., Roberts, M., …Fort, D. (2007). 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. Physical review B: Condensed matter and materials physics, 76(1), 184444-1. https://doi.org/10.1103/PhysRevB.76.184444

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.

Scatter: A new inelastic neutron scattering simulation for GULP (2007)
Journal Article
Roach, D., Gale, J., & Ross, D. (2007). Scatter: A new inelastic neutron scattering simulation for GULP. Neutron News, 18(3), 21. https://doi.org/10.1080/10448630701492475

The General Utility Lattice Program [1] (or GULP, to its friends) is a well-established and popular simulation program combining the functionality of both lattice and molecular dynamics. GULP’s functionality is broad, with intrinsic functions enab... Read More about Scatter: A new inelastic neutron scattering simulation for GULP.

Observation of novel phases during deuteration of lithium nitride from in situ neutron diffraction (2007)
Journal Article
Weidner, E., Bull, D., Shabalin, I., Keens, S., Telling, M., & Ross, D. (2007). Observation of novel phases during deuteration of lithium nitride from in situ neutron diffraction. Chemical Physics Letters, 444, 76-79. https://doi.org/10.1016/j.cplett.2007.07.010

We report on in situ neutron diffraction measurements during the deuteration of Li3N. A number of novel observations are described: The presence of cubic ‘quasi-imide’ phases with composition-dependent lattice parameters, the identification of Li4ND... Read More about Observation of novel phases during deuteration of lithium nitride from in situ neutron diffraction.

Raman characterisation of single-walled carbon nanotubes produced by catalytic pyrolysis of methane (2007)
Journal Article
Seifi, M., Ross, D., & Giannasi, A. (2007). Raman characterisation of single-walled carbon nanotubes produced by catalytic pyrolysis of methane. Carbon, 45, 1871-1879. https://doi.org/10.1016/j.carbon.2007.04.024

Bundles of single-wall carbon nanotubes (SWCNT) were synthesised using a chemical vapour deposition technique. This basic process was optimised over a wide range of process parameters. For the optimal results, ethane was decomposed at 950 Celsius ove... Read More about Raman characterisation of single-walled carbon nanotubes produced by catalytic pyrolysis of methane.

The rotational and translational dynamics of molecular hydrogen physiosorbed in activated carbon: A direct probe of microporosity and hydrogen storage performance (2006)
Journal Article
Georgiev, P., Ross, D., Albers, P., & Ramirez-Cuesta, A. (2006). The rotational and translational dynamics of molecular hydrogen physiosorbed in activated carbon: A direct probe of microporosity and hydrogen storage performance. Carbon, 44(13), 2724-2738. https://doi.org/10.1016/j.carbon.2006.04.023

We have measured Incoherent Inelastic Neutron Scattering (IINS) spectra of H2 physisorbed in high purity chemically activated carbon (AC) at different surface coverage and at temperatures near the triple point of bulk hydrogen. Our experimental resul... Read More about The rotational and translational dynamics of molecular hydrogen physiosorbed in activated carbon: A direct probe of microporosity and hydrogen storage performance.