Calculation of elastic constants of 4d transition metals
作者： L. Louail , D. Maouche , A. Roumili , F. Ali Sahraoui
DOI: 10.1016/J.MATLET.2004.04.033
关键词:
摘要: Abstract From first principles, we calculated the elastic constants C11, C12, C44, bulk modulus, and tetragonal shear of 4d transition metals (Nb, MO, Rh, Pd, Ag). The calculations are based on local spin-density functional theory with both density approximation (LDA) generalized gradient (GGA) corrections. These two methods found to describe properties these materials rather well. In most cases, obtained good agreement experimental data.
elsevier.com
sci-hub.se 参考文章(31)
Reiner M. Dreizler, Eberhard K.U. Gross, Gross E.K.U., Density Functional Theory: An Approach to the Quantum Many-Body Problem ,(1991)
Eduardo V. Ludeña, Eugene S. Kryachko, Energy Density Functional Theory of Many-Electron Systems ,(1990)
S. Kurth, M.A.L. Marques, E.K.U. Gross, Density-Functional Theory Reference Module in Materials Science and Materials Engineering#R##N#Encyclopedia of Condensed Matter Physics. pp. 395- 402 ,(2005) , 10.1016/B0-12-369401-9/00445-9
N.E. Christensen, ``Force theorem'' and elastic constants of solids Solid State Communications. ,vol. 49, pp. 701- 705 ,(1984) , 10.1016/0038-1098(84)90224-2
N Benbattouche, G A Saunders, E F Lambson, W Honle, The dependences of the elastic stiffness moduli and the Poisson ratio of natural iron pyrites FeS2 upon pressure and temperature Journal of Physics D. ,vol. 22, pp. 670- 675 ,(1989) , 10.1088/0022-3727/22/5/015
S. S. Hecker, D. L. Rohr, D. F. Stein, Brittle fracture in iridium Metallurgical and Materials Transactions A-physical Metallurgy and Materials Science. ,vol. 9, pp. 481- 488 ,(1978) , 10.1007/BF02646403
M. Shimizu, Relation between electronic structure and magnetic properties in transition metals Physica B-condensed Matter. ,vol. 159, pp. 26- 34 ,(1989) , 10.1016/S0921-4526(89)80048-1
Li, Ping Wu, Correlation of Bulk Modulus and the Constituent Element Properties of Binary Intermetallic Compounds Chemistry of Materials. ,vol. 13, pp. 4642- 4648 ,(2001) , 10.1021/CM0104203
John P. Perdew, J. A. Chevary, S. H. Vosko, Koblar A. Jackson, Mark R. Pederson, D. J. Singh, Carlos Fiolhais, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Physical Review B. ,vol. 46, pp. 6671- 6687 ,(1992) , 10.1103/PHYSREVB.46.6671
D. L. Rohr, L. E. Murr, S. S. Hecker, Brittle fracture in polycrystalline Ir-0.3 pct W Metallurgical and Materials Transactions A-physical Metallurgy and Materials Science. ,vol. 10, pp. 399- 405 ,(1979) , 10.1007/BF02697065