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Title: Equation of state for technetium from X-ray diffraction and first-principle calculations

Here, the ambient temperature equation of state (EoS) of technetium metal has been measured by X-ray diffraction. The metal was compressed using a diamond anvil cell and using a 4:1 methanol-ethanol pressure transmitting medium. The maximum pressure achieved, as determined from the gold pressure scale, was 67 GPa. The compression data shows that the HCP phase of technetium is stable up to 67 GPa. The compression curve of technetium was also calculated using first-principles total-energy calculations. Utilizing a number of fitting strategies to compare the experimental and theoretical data it is determined that the Vinet equation of state with an ambient isothermal bulk modulus of B0T = 288 GPa and a first pressure derivative of B' = 5.9(2) best represent the compression behavior of technetium metal.
Authors:
 [1] ;  [1] ;  [1] ;  [1] ;  [1] ;  [1] ;  [1]
  1. Univ. of Nevada, Las Vegas, NV (United States)
Publication Date:
Report Number(s):
SAND-2015-0656J
Journal ID: ISSN 0022-3697; PII: S0022369716300506
Grant/Contract Number:
NA0001982; AC04-94AL85000; #DE-NA0001982; NA0001974; FG02-99ER45775; AC02-06CH11357
Type:
Accepted Manuscript
Journal Name:
Journal of Physics and Chemistry of Solids
Additional Journal Information:
Journal Volume: 95; Journal Issue: C; Journal ID: ISSN 0022-3697
Publisher:
Elsevier
Research Org:
Univ. of Nevada, Las Vegas, NV (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; elements; high pressure; Ab initio calculations; X-ray; diffraction; equation-of-state; 73 NUCLEAR PHYSICS AND RADIATION PHYSICS; ab initio calculations; x-ray diffraction
OSTI Identifier:
1332762
Alternate Identifier(s):
OSTI ID: 1333840; OSTI ID: 1359445