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- W2741302512 abstract "Ab initio electronic structure calculations of ideal strength,bulk modulus and equilibrium lattice parameter of iron in thebody-centered-cubic lattice under three-axial tension areperformed using the linear muCn-tin orbitals method in atomicsphere ap proximation (LMTO-ASA) and the full-potentiallinearized augmented plane waves method (FLAPW). Magneticordering was taken into account by means of spin-polarizedcalculation. Two exchange-correlation energy approximationswere employed, namely the local (spin) den-sity approximation(LDA) and the generalized gradient approximation (GGA).Computed values are compared with experimental data." @default.
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- W2741302512 date "2001-01-01" @default.
- W2741302512 modified "2023-09-27" @default.
- W2741302512 title "AB INITIO SIMULATION OF THREE-AXIAL DEFORMATION OF PERFECT IRONCRYSTAL" @default.
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