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INTERFACIAL TENSION --- INTERFACIAL ENERGY --- POLYMERS --- PROPERTIES

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In 2005, the hybrid model was published by Prof. H.-D. Alber and Prof. P. Zhu as an alternative to the Allen-Cahn model for the description of phase field transformations. With low interfacial energy, it is more efficient, since the resolution of the diffuse interface is numerically broader for the same solution accuracy and allows coarser meshing. The solutions of both models are associated with energy minimisation and in this work the error terms introduced in the earlier publications are discussed and documented using one and two dimensional numerical simulations. In the last part of this book, phase field problems, initially not coupled with material equations, are combined with linear elasticity and, after simple introductory examples, a growing martensitic inclusion is simulated and compared with literature data. In addition to the confirmed numerical advantage, another phenomenon not previously described in the literature is found: with the hybrid model, in contrast to the examples calculated with the Allen-Cahn model, an inclusion driven mainly by curvature energy does not disappear completely. The opposite problem prevents inclusions from growing from very small initial configurations, but this fact can be remedied by a very finely chosen diffuse interface width and by analysing and adjusting the terms that generate the modelling errors. The last example shows that the hybrid model can be used with numerical advantages despite the above mentioned peculiarities.

Science --- phase field modelling --- elasticity --- interface width --- interfacial energy --- hybrid Allen-Cahn model

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In 2005, the hybrid model was published by Prof. H.-D. Alber and Prof. P. Zhu as an alternative to the Allen-Cahn model for the description of phase field transformations. With low interfacial energy, it is more efficient, since the resolution of the diffuse interface is numerically broader for the same solution accuracy and allows coarser meshing. The solutions of both models are associated with energy minimisation and in this work the error terms introduced in the earlier publications are discussed and documented using one and two dimensional numerical simulations. In the last part of this book, phase field problems, initially not coupled with material equations, are combined with linear elasticity and, after simple introductory examples, a growing martensitic inclusion is simulated and compared with literature data. In addition to the confirmed numerical advantage, another phenomenon not previously described in the literature is found: with the hybrid model, in contrast to the examples calculated with the Allen-Cahn model, an inclusion driven mainly by curvature energy does not disappear completely. The opposite problem prevents inclusions from growing from very small initial configurations, but this fact can be remedied by a very finely chosen diffuse interface width and by analysing and adjusting the terms that generate the modelling errors. The last example shows that the hybrid model can be used with numerical advantages despite the above mentioned peculiarities.

Science / Chemistry --- Science / Physics --- Mathematics --- Science --- phase field modelling --- elasticity --- interface width --- interfacial energy --- hybrid Allen-Cahn model

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This Special Issue of Nanomaterials collects a series of original research articles providing new insight into the application of computational quantum physics and chemistry in research on nanomaterials. It illustrates the extension and diversity of the field and indicates some future directions. It provides the reader with an overall view of the latest prospects in this fast evolving and cross-disciplinary field

Research & information: general --- BTF --- TATB --- CL-20 --- cocrystal --- energetic materials --- shock sensitivity --- large-scale ab initio molecular dynamics simulations --- AlN --- low-dimensional material --- atomic cluster --- electronic structure --- HSE06 hybrid functional --- CsPbBr3 --- CsPb2Br5 --- solvent polarity --- CTAB --- phase transition --- high-entropy alloys --- generalized stacking fault energy --- first-principles --- interfacial energy --- surface energy --- nanoparticles --- gold --- ab initio --- molecular mechanics --- fcc Ni --- tilt Σ5(210) grain boundary --- vacancy --- Si and Al impurity --- grain boundary energy --- segregation energy --- defects binding energies --- magnetism --- ferroelectricity --- SnTe --- nanoribbon --- nanoflakes --- critical size --- density-functional theory --- thermodynamics --- silver --- decahedron --- excess energy --- ab initio calculations --- dye-sensitized solar cells --- azobenzene --- density functional theory --- topological insulators --- magnetic doping --- defects --- environment and health --- first-principles physics --- DFT --- hazardous gas --- n/a

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This Special Issue of Nanomaterials collects a series of original research articles providing new insight into the application of computational quantum physics and chemistry in research on nanomaterials. It illustrates the extension and diversity of the field and indicates some future directions. It provides the reader with an overall view of the latest prospects in this fast evolving and cross-disciplinary field

BTF --- TATB --- CL-20 --- cocrystal --- energetic materials --- shock sensitivity --- large-scale ab initio molecular dynamics simulations --- AlN --- low-dimensional material --- atomic cluster --- electronic structure --- HSE06 hybrid functional --- CsPbBr3 --- CsPb2Br5 --- solvent polarity --- CTAB --- phase transition --- high-entropy alloys --- generalized stacking fault energy --- first-principles --- interfacial energy --- surface energy --- nanoparticles --- gold --- ab initio --- molecular mechanics --- fcc Ni --- tilt Σ5(210) grain boundary --- vacancy --- Si and Al impurity --- grain boundary energy --- segregation energy --- defects binding energies --- magnetism --- ferroelectricity --- SnTe --- nanoribbon --- nanoflakes --- critical size --- density-functional theory --- thermodynamics --- silver --- decahedron --- excess energy --- ab initio calculations --- dye-sensitized solar cells --- azobenzene --- density functional theory --- topological insulators --- magnetic doping --- defects --- environment and health --- first-principles physics --- DFT --- hazardous gas --- n/a