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Title: Structural differences between single crystal and polycrystalline UBe 13

Here, we report on observations of structural and chemical differences between samples of UBe 13 that were synthesised using two different methods. Unexplained discrepancies in properties between samples with differing synthesis had previously been found in this heavy fermion superconductor. A polycrystalline UBe 13 sample was made by arc-melting the constituents. Single crystals were grown using an aluminium flux and had a consistently slightly larger lattice parameter than the polycrystals, which merited further study. Neutron diffraction data were collected at the Lujan Center at LANSCE on the HIPPO diffractometer. Aluminium was detected by inductively coupled plasma mass spectrometry (ICP-MS) in the flux-grown single crystal (0.803 wt%), and small amounts (~0.2 wt%) of thorium were detected in the UBe 13 polycrystalline sample. In order to probe the implications of the presence of Al, calculations by spin-polarised DFT-GGA+U show that the incorporation of Al onto the 96i site (the lowest symmetry site in the structure) is energetically more favourable than on other sites. In general, the trends calculated by DFT for bond lengths and lattice parameter increases are consistent with bond lengths experimentally observed by neutron diffraction, but specific percentage changes with aluminium incorporation may be obscured by the unexpected thorium inmore » the polycrystalline sample. The aggregate of our initial observations suggests that incorporation of aluminium from the flux into single crystal UBe 13 is significant.« less
Authors:
 [1] ; ORCiD logo [1] ; ORCiD logo [1] ;  [1] ;  [2] ;  [3] ;  [1] ; ORCiD logo [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Univ. of California, Irvine, CA (United States)
  3. Goethe Univ., Frankfurt (Germany)
Publication Date:
Report Number(s):
LA-UR-17-21717
Journal ID: ISSN 1478-6435
Grant/Contract Number:
AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Philosophical Magazine (2003, Print)
Additional Journal Information:
Journal Name: Philosophical Magazine (2003, Print); Journal Volume: 98; Journal Issue: 22; Journal ID: ISSN 1478-6435
Publisher:
Taylor & Francis
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Heavy fermion; synthesis; impurities; crystal; neutron diffraction
OSTI Identifier:
1440472

Volz, Heather Michelle, Vogel, Sven C., Smith, Alice Iulia, Smith, James L., Fisk, Zachary, Winkler, Bjorn, Dirmyer, Matthew R., and Judge, Elizabeth. Structural differences between single crystal and polycrystalline UBe13. United States: N. p., Web. doi:10.1080/14786435.2018.1468578.
Volz, Heather Michelle, Vogel, Sven C., Smith, Alice Iulia, Smith, James L., Fisk, Zachary, Winkler, Bjorn, Dirmyer, Matthew R., & Judge, Elizabeth. Structural differences between single crystal and polycrystalline UBe13. United States. doi:10.1080/14786435.2018.1468578.
Volz, Heather Michelle, Vogel, Sven C., Smith, Alice Iulia, Smith, James L., Fisk, Zachary, Winkler, Bjorn, Dirmyer, Matthew R., and Judge, Elizabeth. 2018. "Structural differences between single crystal and polycrystalline UBe13". United States. doi:10.1080/14786435.2018.1468578.
@article{osti_1440472,
title = {Structural differences between single crystal and polycrystalline UBe13},
author = {Volz, Heather Michelle and Vogel, Sven C. and Smith, Alice Iulia and Smith, James L. and Fisk, Zachary and Winkler, Bjorn and Dirmyer, Matthew R. and Judge, Elizabeth},
abstractNote = {Here, we report on observations of structural and chemical differences between samples of UBe13 that were synthesised using two different methods. Unexplained discrepancies in properties between samples with differing synthesis had previously been found in this heavy fermion superconductor. A polycrystalline UBe13 sample was made by arc-melting the constituents. Single crystals were grown using an aluminium flux and had a consistently slightly larger lattice parameter than the polycrystals, which merited further study. Neutron diffraction data were collected at the Lujan Center at LANSCE on the HIPPO diffractometer. Aluminium was detected by inductively coupled plasma mass spectrometry (ICP-MS) in the flux-grown single crystal (0.803 wt%), and small amounts (~0.2 wt%) of thorium were detected in the UBe13 polycrystalline sample. In order to probe the implications of the presence of Al, calculations by spin-polarised DFT-GGA+U show that the incorporation of Al onto the 96i site (the lowest symmetry site in the structure) is energetically more favourable than on other sites. In general, the trends calculated by DFT for bond lengths and lattice parameter increases are consistent with bond lengths experimentally observed by neutron diffraction, but specific percentage changes with aluminium incorporation may be obscured by the unexpected thorium in the polycrystalline sample. The aggregate of our initial observations suggests that incorporation of aluminium from the flux into single crystal UBe13 is significant.},
doi = {10.1080/14786435.2018.1468578},
journal = {Philosophical Magazine (2003, Print)},
number = 22,
volume = 98,
place = {United States},
year = {2018},
month = {5}
}

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