Bulk Modulus of Sc2O3: Ab initio Calculations and Experimental Results

Journal Article · Sat Dec 31 04:00:00 EST 2011 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.3626457· OSTI ID:1041847

Barzilai, S; Halvey, I; Yeheskel, O

The bulk modulus of scandia is evaluated by ab initio calculation, based on density functional theory, and compared with bulk modulus measurement on nearly fully dense scandia and with the value attained from the equation of state based on diamond anvil cell measurements. The current results are in the upper range of the bulk moduli results in the literature. The scatter in the literature results might be explained by the differences in the specific volumes of the measured and calculated cases. For the specific volume of 59.65{+-}0.07 {angstrom}{sup 3} the average measured isothermal bulk modulus of scandia from the present study and recent literature results is 188{+-}10 GPa.

• Research Organization: BROOKHAVEN NATIONAL LABORATORY (BNL)
• Sponsoring Organization: USDOE SC OFFICE OF SCIENCE (SC)
• DOE Contract Number: AC02-98CH10886
• OSTI ID: 1041847
• Report Number(s): BNL--97525-2012-JA
• Journal Information: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 4 Vol. 110; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
DENSITY FUNCTIONAL METHOD
DIAMONDS
EQUATIONS OF STATE
PRESSURE DEPENDENCE
PRESSURE RANGE GIGA PA
SCANDIUM COMPOUNDS