Anomalous behavior of lattice parameters and elastic constants in hcp Ag-Zn alloys
2004 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 70, no 5Article in journal (Refereed) Published
The observed c/a lattice parameter of hcp solid solution Ag1-xZnx shows anomalous behavior in both epsilon (0.680.95) phases. We investigate the nature of these anomalies by performing ab initio exact muffin-tin orbitals total energy calculations for hcp Ag1-xZnx random alloys. The peculiar features in crystal structure and elastic constants are mapped out in detail, and where experimental data are available they excellently agree with the theoretical results. The sharp variation in c/a obtained for x=0.87 is explained by an almost zero resistance to c/a variations at constant volume, giving a deformation path with a very low energy barrier connecting the epsilon and eta phases. The rapid decrease of c/a in Zn-rich alloys, on the other hand, is found to have a band energy origin.
Place, publisher, year, edition, pages
2004. Vol. 70, no 5
transition-metals, potential model, approximation, epsilon, phases, fe
IdentifiersURN: urn:nbn:se:kth:diva-23705DOI: 10.1103/PhysRevB.70.052102ISI: 000223716100002ScopusID: 2-s2.0-42749100552OAI: oai:DiVA.org:kth-23705DiVA: diva2:342404
QC 20100525 2010-08-102010-08-102011-09-26Bibliographically approved