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These pages provide an access point to data contained in CCFE published journal papers.  By selecting a paper, and then a specific figure or table, you can request the related underlying data if it is available for release.

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Publication Figures

Publication Date:
2019-01-10

First Author:
Pui-Wai Ma

Title:
The universality of point defect structure in body-centred cubic metals

Paper Identifier:
CP/18/203

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Figure Reference Title Description Number of Figure Data Items Identifier Download Figure Details
Fig 1 W_111dumbbell_2001atoms_final.png Sketch of the atomic structure of a $langle 111 rangle$ self-interstitial atom dumbbell defect in bcc lattice. 1 CF/18/204 Download
Fig 1a Na_diff_charge_111dumbbell_-211.png Two-dimensional plots of electron charge density difference in sodium (left) and tungsten (right), computed for a $langle 111rangle$ dumbbell SIA defect in the $(bar{2}11)$ plane. Electron charge density difference equals the fully convergent electron density computed {it ab initio} minus the superposition of atomic charge densities. 0 CF/18/206 Download
Fig 1b W_diff_charge_111dumbbell_-211.png Two-dimensional plots of electron charge density difference in sodium (left) and tungsten (right), computed for a $langle 111rangle$ dumbbell SIA defect in the $(bar{2}11)$ plane. Electron charge density difference equals the fully convergent electron density computed {it ab initio} minus the superposition of atomic charge densities. 0 CF/18/207 Download
Fig 3a BCC_Metals_Group1_plus_Ba.eps Formation energies of various self-interstitial atom (SIA) defect configurations in bcc metals. Formation energies are shown using the formation energy of a $langle 111 rangle$ dumbbell as a reference value for a given metal. 1 CF/18/208 Download
Fig 3b BCC_Metals_Group5and6_and_Fe.eps Formation energies of various self-interstitial atom (SIA) defect configurations in bcc metals. Formation energies are shown using the formation energy of a $langle 111 rangle$ dumbbell as a reference value for a given metal. 1 CF/18/210 Download
Fig 4 migration_energy_Fe.eps Variation of energy along the pathway of migration of a $langle 110 rangle$ dumbbell in Fe. 1 CF/18/212 Download
Fig 5 migration_magmom_Fe.eps Magnetic moments of the three atoms undergoing the greatest displacement during the migration of a $langle 110 rangle$ dumbbell in Fe. Atoms 1 and 2 are the two atoms that are initially at the centre of the SIA configuration, whereas atoms 2 and 3 form of the centre of the defect at its final position. 1 CF/18/214 Download
Fig 6a Fe_mag_eq1.png Migration of a $langle 110 rangle$ dumbbell in Fe. Top: the initial atomic configuration; Middle: the saddle point; Bottom: the final configuration. Colour of atoms refers to the magnitude of atomic magnetic moment given in Bohr magneton units $mu_B$. 2 CF/18/216 Download
Fig 6b Fe_mag_sad.png Migration of a $langle 110 rangle$ dumbbell in Fe. Top: the initial atomic configuration; Middle: the saddle point; Bottom: the final configuration. Colour of atoms refers to the magnitude of atomic magnetic moment given in Bohr magneton units $mu_B$. 1 CF/18/219 Download
Fig 6c Fe_mag_eq2.png 2 CF/18/221 Download
Fig 6d Fe_mag_scale.png Scale bar for Fig 6 0 CF/18/224 Download
Fig 7a Fe_Pii.eps Variation of elements of the dipole tensor of a $langle 110 rangle$ dumbbell in Fe along the defect migration pathway. 1 CF/18/225 Download
Fig 7b Fe_Pij.eps Variation of elements of the dipole tensor of a $langle 110 rangle$ dumbbell in Fe along the defect migration pathway. 1 CF/18/227 Download
Fe_Omega_ii.eps Variation of the relaxation volume tensor of a $langle 110 rangle$ dumbbell in Fe along the defect migration pathway. The values are given in atomic volume units. 1 CF/18/229 Download
Fig 8b Fe_Omega_ij.eps Variation of the relaxation volume tensor of a $langle 110 rangle$ dumbbell in Fe along the defect migration pathway. The values are given in atomic volume units. 1 CF/18/231 Download

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