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Ab‐initio simulations of materials using VASP: Density‐functional theory and beyond
J Hafner - Journal of computational chemistry, 2008 - Wiley Online Library
During the past decade, computer simulations based on a quantum‐mechanical description
of the interactions between electrons and between electrons and atomic nuclei have …
of the interactions between electrons and between electrons and atomic nuclei have …
Ultra-strength materials
Recent experiments on nanostructured materials, such as nanoparticles, nanowires,
nanotubes, nanopillars, thin films, and nanocrystals have revealed a host of “ultra-strength” …
nanotubes, nanopillars, thin films, and nanocrystals have revealed a host of “ultra-strength” …
Transition of dominant deformation mode in bulk polycrystalline pure Mg by ultra-grain refinement down to sub-micrometer
Magnesium (Mg) and its alloys usually show relatively low strength and poor ductility at
room temperature due to their anisotropic hexagonal close-packed (HCP) crystal structure …
room temperature due to their anisotropic hexagonal close-packed (HCP) crystal structure …
Twinning in metastable high-entropy alloys
Twinning is a fundamental mechanism behind the simultaneous increase of strength and
ductility in medium-and high-entropy alloys, but its operation is not yet well understood …
ductility in medium-and high-entropy alloys, but its operation is not yet well understood …
Lattice instabilities in metallic elements
Most metallic elements have a crystal structure that is either body-centered cubic (bcc), face-
centered close packed, or hexagonal close packed. If the bcc lattice is the …
centered close packed, or hexagonal close packed. If the bcc lattice is the …
Ab initio calculation of ideal strength and phonon instability of graphene under tension
Graphene-based sp 2-carbon nanostructures such as carbon nanotubes and nanofibers can
fail near their ideal strengths due to their exceedingly small dimensions. We have calculated …
fail near their ideal strengths due to their exceedingly small dimensions. We have calculated …
Strong crystal size effect on deformation twinning
Abstract Deformation twinning,,,,, in crystals is a highly coherent inelastic shearing process
that controls the mechanical behaviour of many materials, but its origin and spatio-temporal …
that controls the mechanical behaviour of many materials, but its origin and spatio-temporal …
The mechanical properties of nanowires
Applications of nanowires into future generation nanodevices require a complete
understanding of the mechanical properties of the nanowires. A great research effort has …
understanding of the mechanical properties of the nanowires. A great research effort has …
Nanoscale gold pillars strengthened through dislocation starvation
It has been known for more than half a century that crystals can be made stronger by
introducing defects into them, ie, by strain-hardening. As the number of defects increases …
introducing defects into them, ie, by strain-hardening. As the number of defects increases …
Temperature and strain-rate dependence of surface dislocation nucleation
Dislocation nucleation is essential to the plastic deformation of small-volume crystalline
solids. The free surface may act as an effective source of dislocations to initiate and sustain …
solids. The free surface may act as an effective source of dislocations to initiate and sustain …