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Publication Figures

Publication Date:
2019-06-03

First Author:
Pui-Wai Ma

Title:
Effect of stress on vacancy formation and migration in body-centred-cubic metals

Paper Identifier:
CP/19/71

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Figure Reference Title Description Number of Figure Data Items Identifier Download Figure Details
migration_energy_alkaline.eps FIG. 1. (Color online) Energy of a mono-vacancy at vari-ous points along the vacancy migration pathway. Values in-dicated by symbols on the graphs were derived from nudgeelastic band calculations involving eleven images and span-ning the interval between two adjacent equilibrium positionsof a vacancy in bcc lattice. 1 CF/19/72 Download
migration_energy_transition.eps FIG. 1. (Color online) Energy of a mono-vacancy at vari-ous points along the vacancy migration pathway. Values in-dicated by symbols on the graphs were derived from nudgeelastic band calculations involving eleven images and span-ning the interval between two adjacent equilibrium positionsof a vacancy in bcc lattice. 1 CF/19/74 Download
Pij_all FIG. 2. (Color online) Variation of the elastic dipole tensor of a vacancy along its migration pathway linking two adjacentequilibrium positions in bcc lattice.Piiis a diagonal element of the dipole tensor (note thatP11=P22=P33), whereasPijisan off-diagonal element (whereP12=P23=P13for a transition in the [111] direction). The values are given in eV units. 1 CF/19/76 Download
Li_diff_charge FIG. 3.(Color online) Two-dimensional plot of electroncharge density difference computed for Li in the ( ?211) plane.The plot refers to a vacancy migrating from one equilibriumlattice position to another along the [111] direction. (Top)the initial equilibrium position, (Middle) the saddle point,and (Bottom) the final equilibrium position. Electron chargedensity difference is defined as the ground state electron den-sity computed for a given configuration of atoms minus thesuperposition of atomic charge densities. 1 CF/19/78 Download
Na_diff_charge FIG. 4.(Color online) Two-dimensional plot of electroncharge density difference computed for Na in the ( ?211) plane.The plot refers to a vacancy migrating from one equilibriumlattice position to another along the [111] direction. (Top)the initial equilibrium position, (Middle) the saddle point,and (Bottom) the final equilibrium position. 1 CF/19/80 Download
V_diff_charge FIG. 5.(Color online) Two-dimensional plot of electroncharge density difference computed for V in the ( ?211) plane.The plot refers to a vacancy migrating from one equilibriumlattice position to another along the [111] direction. (Top)the initial equilibrium position, (Middle) the saddle point,and (Bottom) the final equilibrium position. 1 CF/19/82 Download
W_diff_charge FIG. 6.(Color online) Two-dimensional plot of electroncharge density difference computed for W in the ( ?211) plane.The plot refers to a vacancy migrating from one equilibriumlattice position to another along the [111] direction. (Top)the initial equilibrium position, (Middle) the saddle point,and (Bottom) the final equilibrium position. 1 CF/19/84 Download
Omega_ij FIG. 7. (Color online) Variation of the relaxation volume tensor of a vacancy along its migration pathway. ?iiis a diagonalelement of the relaxation volume tensor (note that ?11= ?22= ?33), whereas ?ijis an off-diagonal element (where ?12=?23= ?13for a transition in the [111] direction). The values are given in atomic volume units ?0. 1 CF/19/86 Download
Omega_migration FIG. 8. (Color online) Variation of the migration volume of a vacancy along the transition pathway between two equilibriumpositions of a vacancy in bcc lattice. The values are given in atomic volume units ?0. 1 CF/19/88 Download
V_Enthalpy_stress_sigma_12_0-5GPa.eps FIG. 9. (Color online) Variation of the migration enthalpyof a vacancy along the migration pathway in the absence ofapplied stress, and under shear stress of?12=?21=0.5GPa,computed for the hopping trajectories extending in the [111]and [ ?111] directions. 1 CF/19/90 Download