Ab-initio Lattice Instability Analysis on Ni and Ni3Al Single Crystals
نویسندگان
چکیده
منابع مشابه
Ab initio lattice dynamics of nonconducting crystals by systematic fragmentation.
A systematic method for approximating the ab initio electronic energy of crystal lattices has been improved by the incorporation of long range electrostatic and dispersion interactions. The effect of these long range interactions on the optimization of the crystal structure is reported. The harmonic lattice dynamics have been evaluated to give phonon frequencies and neutron scattering intensiti...
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ژورنال
عنوان ژورنال: TRANSACTIONS OF THE JAPAN SOCIETY OF MECHANICAL ENGINEERS Series A
سال: 2005
ISSN: 0387-5008,1884-8338
DOI: 10.1299/kikaia.71.213