Abstract
Can aluminum generate deformation twins? Contradictories exist among the experimental results, theoretical predictions, and molecular dynamics simulations. Our first-principles calculations based on the full-potential linearly augmented plane wave method show that the bonding electron density of aluminum gathers at the tetrahedral interstices, and this specific electronic structure is in agreement with the experimental data from quantitative convergent-beam electron diffraction. In terms of this characteristic, the matching between the cohesive energy of local deformation twins with different thickness and global matrix can shed light on deformation twins in aluminum. This study may give a lane to insight into deformation twins in different metals.
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