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@inproceedings{388217, author = {Černý, Miroslav and Šandera, Jan and Pokluda, Jaroslav and Friák, Martin and Šob, Mojmír}, address = {VUTIM, VUT Brno}, booktitle = {Materials structure and micromechanics of fracture Proceedings MSMF-3}, keywords = {Ab initio calculations; ideal strength; LMTO-ASA; FLAPW; spin polarization.}, language = {eng}, location = {VUTIM, VUT Brno}, isbn = {80-214-1892-3}, pages = {146-150}, publisher = {Šandera P.}, title = {AB INITIO SIMULATION OF THREE-AXIAL DEFORMATION OF PERFECT IRON CRYSTAL}, year = {2001} }
TY - JOUR ID - 388217 AU - Černý, Miroslav - Šandera, Jan - Pokluda, Jaroslav - Friák, Martin - Šob, Mojmír PY - 2001 TI - AB INITIO SIMULATION OF THREE-AXIAL DEFORMATION OF PERFECT IRON CRYSTAL VL - MSMF Proceedings PB - Šandera P. CY - VUTIM, VUT Brno SN - 8021418923 KW - Ab initio calculations KW - ideal strength KW - LMTO-ASA KW - FLAPW KW - spin polarization. N2 - Ab initio electronic structure calculations of ideal strength, bulk modulus and equilibrium lattice parameter of iron in the body-centered-cubic lattice under three-axial tension are performed using the linear muĆn-tin orbitals method in atomic sphere ap proximation (LMTO-ASA) and the full-potential linearized augmented plane waves method (FLAPW). Magnetic ordering was taken into account by means of spin-polarized calculation. Two exchange-correlation energy approximations were employed, namely the local (spin) den-sity approximation (LDA) and the generalized gradient approximation (GGA). Computed values are compared with experimental data. ER -
ČERNÝ, Miroslav, Jan ŠANDERA, Jaroslav POKLUDA, Martin FRIÁK a Mojmír ŠOB. AB INITIO SIMULATION OF THREE-AXIAL DEFORMATION OF PERFECT IRON CRYSTAL. In \textit{Materials structure and micromechanics of fracture Proceedings MSMF-3}. VUTIM, VUT Brno: Šandera P., 2001, s.~146-150. MSMF Proceedings. ISBN~80-214-1892-3.
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