Publication

Helium-vacancy cluster in a single bcc iron crystal lattice

Helena Van Swygenhoven
2011
Journal Articles

Abstract

The properties of the cluster HenV, an iron vacancy with an increasing number of He atoms, is studied with molecular statics and molecular dynamics simulations. A study of the binding energy of the self-interstitial atom (SIA) and the He, shows that from n = 6 the HenV cluster is stable and cannot shrink anymore, and from n = 16 the HenV2 cluster is stabilized by the emission of SIA in the form of a < 110 > dumbbell. Calculation of the pressure exercised by the HenV cluster shows local peak normal stress and shear stress values up to 9 GPa and 4 GPa, respectively. The local configurations of HenV suggest that with increasing helium content, a high symmetry configuration close to a face centered cubic lattice is formed.

Official source

https://infoscience.epfl.ch/entities/publication/e7019028-c0f9-4fd1-991d-d9d0b6cdbe2b

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Helena Van Swygenhoven
2011
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/e7019028-c0f9-4fd1-991d-d9d0b6cdbe2b

About this result

Related concepts (32)

Crystal structure

In crystallography, crystal structure is a description of the ordered arrangement of atoms, ions, or molecules in a crystalline material. Ordered structures occur from the intrinsic nature of the constituent particles to form symmetric patterns that repeat along the principal directions of three-dimensional space in matter. The smallest group of particles in the material that constitutes this repeating pattern is the unit cell of the structure.

Cubic crystal system

In crystallography, the cubic (or isometric) crystal system is a crystal system where the unit cell is in the shape of a cube. This is one of the most common and simplest shapes found in crystals and minerals. There are three main varieties of these crystals: Primitive cubic (abbreviated cP and alternatively called simple cubic) Body-centered cubic (abbreviated cI or bcc) Face-centered cubic (abbreviated cF or fcc) Note: the term fcc is often used in synonym for the cubic close-packed or ccp structure occurring in metals.

Cauchy stress tensor

In continuum mechanics, the Cauchy stress tensor , true stress tensor, or simply called the stress tensor is a second order tensor named after Augustin-Louis Cauchy. The tensor consists of nine components that completely define the state of stress at a point inside a material in the deformed state, placement, or configuration. The tensor relates a unit-length direction vector e to the traction vector T(e) across an imaginary surface perpendicular to e: or, The SI units of both stress tensor and traction vector are N/m2, corresponding to the stress scalar.

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Helium-vacancy cluster in a single bcc iron crystal lattice

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