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.

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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)

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.

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.

Reciprocal lattice

In physics, the reciprocal lattice represents the Fourier transform of another lattice. The direct lattice or real lattice is a periodic function in physical space, such as a crystal system (usually a Bravais lattice). The reciprocal lattice exists in the mathematical space of spatial frequencies, known as reciprocal space or k space, where refers to the wavevector. In quantum physics, reciprocal space is closely related to momentum space according to the proportionality , where is the momentum vector and is the reduced Planck constant.

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