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Science, ISSN 0036-8075, 12/2017, Volume 358, Issue 6368, pp. 1254 - 1255
Living organisms use a wide range of minerals to perform a variety of functions, including familiar examples such as bones (for support), teeth (for... 
Gravitation | Teeth | Shells | Mastication | Minerals | Calcite | Heat treatments | Nanoparticles | Predators | Microlenses | Bones | Magnetic lenses | Gravity
Journal Article
Journal of the American Ceramic Society, ISSN 0002-7820, 02/2018, Volume 101, Issue 2, pp. 874 - 882
We provide an insight into the switching of near‐morphotropic composition of PZT, using molecular dynamics simulations and electrical measurements. The... 
domains | ferroelectricity/ferroelectric materials | atomistic simulation | hysteresis | Molecular dynamics | Polarization | Electrical measurement | Ferroelectricity | Ferroelectric materials | Coercivity | Widening | Switching | Lead zirconate titanates | Low temperature
Journal Article
ISSN 1463-9076, 9/2016, Volume 18, Issue 37, pp. 26125 - 26132
The nature of chemical bonding of molybdenum in high level nuclear waste glasses has been elucidated by ab initio molecular dynamics simulations. Two... 
Journal Article
Langmuir, ISSN 0743-7463, 09/2013, Volume 29, Issue 37, pp. 11609 - 11614
Journal Article
Journal of Non-Crystalline Solids, ISSN 0022-3093, 08/2015, Volume 422, pp. 57 - 63
A series of mixed cation silicate glasses of the composition A O–2MO–4SiO , with A = Li, Na, K and M = Ca, Sr, Ba has been investigated by means of molecular... 
Molecular dynamics | Alkaline-earth | Structure | Diffusion | Glass | Networks | Simulation | Mathematical models | Cations | Activation energy | alkaline-earth | glass | diffusion | molecular dynamics | structure
Journal Article
Journal of Non-Crystalline Solids, ISSN 0022-3093, 08/2015, Volume 422, p. 57
A series of mixed cation silicate glasses of the composition A.sub.2O-2MO-4SiO.sub.2, with A=Li, Na, K and M=Ca, Sr, Ba has been investigated by means of... 
Chemical properties | Silicates | Activation energy | Analysis | Molecular dynamics
Journal Article
Journal of Non-Crystalline Solids, ISSN 0022-3093, 08/2015, Volume 422, Issue C
Journal Article
Applied Physics Letters, ISSN 0003-6951, 07/2014, Volume 105, Issue 2
We used two methods to determine the effective electron-phonon coupling constant (G0) in tungsten. Our first principles calculations predict G0 = 1.65 × 1017 W... 
Femtosecond | First principles | Tungsten | Coupling | Electrons
Journal Article
Journal of Nuclear Materials, ISSN 0022-3115, 06/2013, Volume 437, Issue 1-3, pp. 261 - 266
Zirconolite (CaZrTi(2)O(7)) is a proposed ceramic for the disposal of plutonium. Density functional theory with the dispersion correction (DFT-D3) has been... 
Vacancies | Binding energy | Migration | Interstitials | Density functional theory | Dispersions | Energy (nuclear) | Defects
Journal Article
Journal of Nuclear Materials, ISSN 0022-3115, 06/2013, Volume 437, Issue 1-3, pp. 261 - 266
Zirconolite (CaZrTi(2)O(7)) is a proposed ceramic for the disposal of plutonium. Density functional theory with the dispersion correction (DFT-D3) has been... 
Journal Article
Journal of Crystal Growth, ISSN 0022-0248, 03/2013, Volume 367, pp. 110 - 114
Using molecular dynamics, we simulate the crystallisation of calcite from an amorphous calcium carbonate precursor within the confines of a cylindrical... 
Crystal growth | Confinement | Simulation | Precursors | Crystallization | Molecular dynamics | Carbonates | Calcite
Journal Article
Physical chemistry chemical physics : PCCP, 02/2017, Volume 19, Issue 6, p. 4243
Exotic domain morphologies in ferroic materials are an exciting avenue for the development of novel nanoelectronics. In this work we have used large scale... 
Journal Article
Computational Materials Science, ISSN 0927-0256, 05/2018, Volume 147, pp. 145 - 153
The ability to predict the structural modifications of materials resulting from a broad range of irradiation scenarios would have a positive impact on many... 
Molecular dynamics | Swift heavy ions | Laser irradiation | Electronic effects | Radiation damage | Two temperature model | ELECTRON | EXCITATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | SIMULATION | METALS | SURFACE | HEAVY-ION IRRADIATION | Metallic films | Models | Semiconductors | Analysis | Radiation
Journal Article
Journal of Non-Crystalline Solids, ISSN 0022-3093, 05/2015, Volume 422, pp. 57 - 63
A series of mixed cation silicate glasses of the composition A 2 O-2MO-4SiO 2 , with A = Li, Na, K and M = Ca, Sr, Ba has been investigated by means of... 
Molecular dynamics | Alkaline-earth | Diffusion | Structure | Glass
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2016, Volume 18, Issue 37, pp. 26125 - 26132
The nature of chemical bonding of molybdenum in high level nuclear waste glasses has been elucidated by ab initio molecular dynamics simulations. Two... 
ELECTRONIC-PROPERTIES | ALKALI BOROSILICATE GLASSES | SODIUM | LIME-SILICATE-GLASSES | MAS-NMR | LIQUID | EQUILIBRIUM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CRYSTALS | CHEMISTRY, PHYSICAL | OXIDES | CERAMICS | Computer simulation | Nuclear waste | Glass | Molecular dynamics | Cations | Molybdates | Bonding | Molybdenum
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 09/2016, Volume 18, Issue 37, pp. 26125 - 26132
The nature of chemical bonding of molybdenum in high level nuclear waste glasses has been elucidated by ab initio molecular dynamics simulations. Two... 
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 08/2016, Volume 28, Issue 39, p. 395201
The swift heavy ion (SHI) irradiation of materials is often modelled using the two-temperature model. While the model has been successful in describing SHI... 
electronic effects | silicon | molecular dynamics | radiation damage | swift heavy ions | density functional theory | TRACK FORMATION | PHYSICS, CONDENSED MATTER | DYNAMICS | BAND-GAP
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 06/2017, Volume 29, Issue 28, pp. 285303 - 285303
A coupled two-temperature, molecular dynamics methodology is used to simulate the structural evolution of bcc metals (Fe and W) and fcc metals (Cu and Ni)... 
two temperature molecular dynamics | tungsten | electron-phonon coupling | dislocation loops | iron | ion tracks | swift heavy ions | PHYSICS, CONDENSED MATTER | PURE METALS | HIGH ELECTRONIC EXCITATIONS | SILICON | TRACK FORMATION | INSULATORS | GERMANIUM | TEMPERATURE | MEV FULLERENES | RADIATION-DAMAGE
Journal Article
Langmuir, ISSN 0743-7463, 09/2013, Volume 29, Issue 37, pp. 11609 - 11614
Surfactants are widely used as templates to control the nucleation and growth of nanostructured metal oxides such as titania. To gain insight into the origin... 
Journal Article
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