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 …

Ultra-strength materials

T Zhu, J Li - Progress in Materials Science, 2010 - Elsevier
Recent experiments on nanostructured materials, such as nanoparticles, nanowires,
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

R Zheng, JP Du, S Gao, H Somekawa, S Ogata, N Tsuji - Acta Materialia, 2020 - Elsevier
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 …

Twinning in metastable high-entropy alloys

S Huang, H Huang, W Li, D Kim, S Lu, X Li… - Nature …, 2018 - nature.com
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 …

Lattice instabilities in metallic elements

G Grimvall, B Magyari-Köpe, V Ozoliņš… - Reviews of Modern Physics, 2012 - APS
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 …

Ab initio calculation of ideal strength and phonon instability of graphene under tension

F Liu, P Ming, J Li - Physical Review B—Condensed Matter and Materials …, 2007 - APS
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 …

Strong crystal size effect on deformation twinning

Q Yu, ZW Shan, J Li, X Huang, L **ao, J Sun, E Ma - nature, 2010 - nature.com
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 …

The mechanical properties of nanowires

S Wang, Z Shan, H Huang - Advanced Science, 2017 - Wiley Online Library
Applications of nanowires into future generation nanodevices require a complete
understanding of the mechanical properties of the nanowires. A great research effort has …

Nanoscale gold pillars strengthened through dislocation starvation

JR Greer, WD Nix - Physical Review B—Condensed Matter and Materials …, 2006 - APS
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 …

Temperature and strain-rate dependence of surface dislocation nucleation

T Zhu, J Li, A Samanta, A Leach, K Gall - Physical Review Letters, 2008 - APS
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 …