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Journal of Power Sources, ISSN 0378-7753, 2010, Volume 195, Issue 19, pp. 6825 - 6830
Knowledge of the elastic properties of Li–Si alloys as a function of Li concentration is crucial in the development of reliable deformation and fracture... 
Lithium | Density functional theory | Elastic constants | Silicon | Amorphous alloys | Battery | THIN-FILMS | ELECTROCHEMISTRY | INTERCALATION-INDUCED STRESS | ENERGY & FUELS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | 1ST PRINCIPLES | STRUCTURAL-CHANGES | GENERATION | LITHIUM-ION BATTERIES | WAVE BASIS-SET | ELECTRONIC-STRUCTURE
Journal Article
Carbon, ISSN 0008-6223, 2010, Volume 48, Issue 3, pp. 898 - 904
Molecular dynamics simulations have been performed to investigate the mechanical properties of hydrogen functionalized graphene for H-coverages spanning the... 
CHEMISTRY, PHYSICAL | CHEMICAL FUNCTIONALIZATION | STRENGTH | NANORIBBONS | MATERIALS SCIENCE, MULTIDISCIPLINARY | Mechanical properties | Chemical properties | Analysis | Graphite
Journal Article
Physical Review Letters, ISSN 0031-9007, 12/2008, Volume 101, Issue 24, p. 245501
We show that edge stresses introduce intrinsic ripples in freestanding graphene sheets even in the absence of any thermal effects. Compressive edge stresses... 
PHYSICS, MULTIDISCIPLINARY
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 07/2010, Volume 114, Issue 28, pp. 12053 - 12061
By use of molecular dynamics simulations, we have studied the evolution of epoxy and hydroxyl functional groups on graphene oxide (GO) during high-temperature... 
C: Nanops and Nanostructures | THIN-FILMS | OXIDATION | MOLECULAR-DYNAMICS | MATERIALS SCIENCE, MULTIDISCIPLINARY | REACTIVE FORCE-FIELD | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | TOTAL-ENERGY CALCULATIONS | GRAPHITE OXIDE | SHEETS | REAXFF | TRANSPARENT | WAVE BASIS-SET
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 03/2011, Volume 109, Issue 5
Journal Article
International Journal of Solids and Structures, ISSN 0020-7683, 2002, Volume 39, Issue 15, pp. 4039 - 4052
A theory for the prediction of the size dependence of torsional rigidities of nanosized structural elements is developed. It is shown that, to a very good... 
Nanostructures | Elastic properties | Atomistic modeling | Surface energy | EMBEDDED-ATOM METHOD | MECHANICS | METALS | surface energy | MICROSCOPY | nanostructures | CARBON NANOTUBES | elastic properties | atomistic modeling | SURFACES
Journal Article
Applied Physics Letters, ISSN 0003-6951, 03/2009, Volume 94, Issue 10, pp. 101904 - 101904-3
An energetic model is proposed to describe the edge elastic properties of defect-free single-layer graphene sheets. Simulations with the adaptive... 
PHYSICS, APPLIED | HYDROCARBONS | carbon | elasticity | nanostructured materials
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 2009, Volume 21, Issue 22
Journal Article
Carbon, ISSN 0008-6223, 06/2014, Volume 72, pp. 200 - 206
We perform molecular dynamics simulations on large-area polycrystalline graphene containing a pre-existing circular notch with focus on the notch effect on... 
MONOLAYER GRAPHENE | FRACTURE | TILT GRAIN-BOUNDARIES | VORONOI POLYHEDRA | FILMS | CHEMICAL-VAPOR-DEPOSITION | MATERIALS SCIENCE, MULTIDISCIPLINARY | CONSTRUCTION | MEMBRANES | CHEMISTRY, PHYSICAL | STRENGTH | Graphene | Graphite
Journal Article
Soft Matter, ISSN 1744-683X, 2/2016, Volume 12, Issue 9, pp. 2537 - 2541
Journal Article
Soft Matter, ISSN 1744-683X, 02/2016, Volume 12, Issue 9, pp. 2537 - 2541
In this study, we examine how the physical properties of cross-linking molecules affect the bulk response of bio-filament networks, an outstanding question in... 
Networks | Fracture mechanics | Deformation | Filaments | Crosslinking | Rotational | Physical properties | Fracture toughness
Journal Article
Physical Review Letters, ISSN 0031-9007, 06/2007, Volume 98, Issue 25, p. 256101
Sputtering of an amorphous or crystalline material by an ion beam often results in the formation of periodic nanoscale ripple patterns on the surface. In this... 
PHYSICS, MULTIDISCIPLINARY
Journal Article
Physical Review Letters, ISSN 0031-9007, 1996, Volume 77, Issue 16, pp. 3276 - 3279
We show that binary mixtures of Base condensates of alkali atoms have a great variety of ground state and vortex structures which can be accessed... 
GAS | EINSTEIN CONDENSATION | PHYSICS
Journal Article
Scientific Reports, ISSN 2045-2322, 08/2014, Volume 4, Issue 1, p. 5991
Understanding the grain size-dependent failure behavior of polycrystalline graphene is important for its applications both structurally and functionally. Here... 
MONOLAYER GRAPHENE | GRAIN-BOUNDARIES | FILMS | CHEMICAL-VAPOR-DEPOSITION | MULTIDISCIPLINARY SCIENCES | INTRINSIC STRENGTH | SIZE | Grain size | Molecular dynamics | Mechanical properties | Nucleation | Microstructure | Alloys
Journal Article
Matrix Biology, ISSN 0945-053X, 08/2019, Volume 81, pp. 50 - 69
Journal Article
Nanotechnology, ISSN 0957-4484, 04/2012, Volume 23, Issue 16, p. 165303
Journal Article
Journal of the Mechanics and Physics of Solids, ISSN 0022-5096, 1999, Volume 47, Issue 3, pp. 611 - 642
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times... 
B Constitutive behaviour | C Finite elements | A Dislocations | A Grain boundaries | A. Grain boundaries | C. Finite elements | A. Dislocations | B. Constitutive behaviour | PHYSICS, CONDENSED MATTER | MECHANICS | dislocations | grain boundaries | METALS | MATERIALS SCIENCE, MULTIDISCIPLINARY | GRAIN-BOUNDARY | constitutive behaviour | SIMULATIONS | finite elements
Journal Article
Scientific Reports, ISSN 2045-2322, 12/2014, Volume 4, Issue 1, p. 7437
Nanoindentation has been recently used to measure the mechanical properties of polycrystalline graphene. However, the measured failure loads are found to be... 
FRACTURE | GRAIN-BOUNDARIES | DEFECTS | VORONOI POLYHEDRA | FILMS | CHEMICAL-VAPOR-DEPOSITION | MULTIDISCIPLINARY SCIENCES | INTRINSIC STRENGTH | SIZE | CONSTRUCTION | NANOSCALE | Mechanical properties | Grain | Skin & tissue grafts | Defects
Journal Article
Journal of the Mechanics and Physics of Solids, ISSN 0022-5096, 11/2012, Volume 60, Issue 11, pp. 1941 - 1951
Journal Article
Journal of the Electrochemical Society, ISSN 0013-4651, 2014, Volume 161, Issue 11, pp. F3060 - F3064
In this work a novel continuum model informed by density functional theory (DFT) simulations is presented and used to predict the chemical expansion observed... 
DEFECT STRUCTURE | STORAGE | ELECTROCHEMISTRY | ZIRCONIA | OXYGEN VACANCY FORMATION | CERIA | LATTICE-PARAMETER | TOTAL-ENERGY CALCULATIONS | FUEL-CELL | CATALYSTS | MATERIALS SCIENCE, COATINGS & FILMS | INITIO MOLECULAR-DYNAMICS
Journal Article
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