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|Type:||Artigo de periódico|
|Title:||Electric-field gradients at the Zr sites in Zr3Fe: Measured using perturbed-angular-correlation spectroscopy and calculated using band theory|
|Abstract:||We have measured the electric-field-gradient (EFG) parameters V-zz and eta and their temperature dependences at the two Zr sites in the intermetallic compound Zr3Fe using perturbed-angular-correlation spectroscopy and the probe Hf-181-->Ta-181. At temperatures below the peritectic transformation at approximate to 1158 K, at each Zr site, we observed well-defined EFG's, characterized by sharp spectral lines. A high-frequency, very asymmetric nuclear electric-quadrupole interaction characterizes the first Zr site, which represents approximately one-third of the probes. A low-frequency, nearly axially symmetric nuclear electric-quadrupole interaction characterizes the second Zr site, which represents approximately two-thirds of the probes. Near and above the peritectic transformation, the results show the effects of the decomposition of Zr3Fe into Zr and Zr2Fe and subsequent melting. We have compared the values of Vzz and 77 measured at laboratory temperature to those calculated using the first-principles, self-consistent real-space linear muffin-tin atomic sphere approximation (RS-LMTO-ASA) band-theory method. Overall the magnitudes of V-zz and eta calculated using the RS-LMTO-ASA method agree reasonably well with the experimental values.|
|Editor:||American Physical Soc|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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