2010
DOI: 10.7498/aps.59.6450
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First-principles study of helium atom doped interstitial sites of Al

Abstract: The geometry structure, electronic structure, total energy, Mulliken changes of He atom in the Al octahedral site and tetrahedral site were studied by first-principle plane-wave pseudopotential method and GGA. The calculation results indicated that the crystal lattice of Al was changed when He atom enter to the interstitial of Al, but the total results are the change of crystal lattice in octahedral site smaller than tetrahedral site. For Al system, the impurity formation energies of helium atom are 1.3367 and… Show more

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Cited by 6 publications
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