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Thermoelasticity at High Temperatures and Pressures for Ta.

DE200515014333

Publication Date	2004
Personal Author	Orlikowski, D.; Sonderlind, P.; Moriarty, J. A.
Page Count	10
Abstract	A new methodology for calculating high temperature and pressure elastic moduli in metals has been developed accounting for both the electron-thermal and ion-thermal contributions. Anharmonic and quasi-harmonic thermoelasticity for bcc tantalum have thereby been calculated and compared as a function of temperature (<12,000 K) and pressure (<10 Mbar). In this approach, the full potential linear muffin-tin orbital (FP-LMTO) method for the cold and electron-thermal contributions is closely coupled with ion-thermal contributions obtained via multi-ion, quantum-based interatomic potentials derived from model generalized pseudopotential theory (MGPT). For the later contributions two separate approaches are used. In one approach, the quasi-harmonic ion-thermal contribution is obtained through a Brillouin zone sum of the strain derivatives of the phonons, and in the other the anharmonic ion-thermal contribution is obtained directly through Monte Carlo (MC) canonical distribution averages of strain derivatives on the multi-ion potentials themselves. The resulting elastic moduli compare well in each method and to available ultrasonic measurements and diamond-anvil-cell compression experiments indicating minimal anharmonic effects in bcc tantalum over the considered pressure range.
Keywords	Thermoelasticity Tantalum High temperatures Elastic moduli Thermal explansion Temperature dependence Electrons High pressures Strain hardening Refractory metals
Source Agency	Technical Information Center Oak Ridge Tennessee
Corporate Authors	Lawrence Livermore National Lab., CA.; Department of Energy, Washington, DC.
Supplemental Notes	Sponsored by Department of Energy, Washington, DC.
Document Type	Technical Report
NTIS Issue Number	200521

Thermoelasticity at High Temperatures and Pressures for Ta.

Thermoelasticity at High Temperatures and Pressures for Ta.
DE200515014333

Publication Date	2004
Personal Author	Orlikowski, D.; Sonderlind, P.; Moriarty, J. A.
Page Count	10
Abstract	A new methodology for calculating high temperature and pressure elastic moduli in metals has been developed accounting for both the electron-thermal and ion-thermal contributions. Anharmonic and quasi-harmonic thermoelasticity for bcc tantalum have thereby been calculated and compared as a function of temperature (<12,000 K) and pressure (<10 Mbar). In this approach, the full potential linear muffin-tin orbital (FP-LMTO) method for the cold and electron-thermal contributions is closely coupled with ion-thermal contributions obtained via multi-ion, quantum-based interatomic potentials derived from model generalized pseudopotential theory (MGPT). For the later contributions two separate approaches are used. In one approach, the quasi-harmonic ion-thermal contribution is obtained through a Brillouin zone sum of the strain derivatives of the phonons, and in the other the anharmonic ion-thermal contribution is obtained directly through Monte Carlo (MC) canonical distribution averages of strain derivatives on the multi-ion potentials themselves. The resulting elastic moduli compare well in each method and to available ultrasonic measurements and diamond-anvil-cell compression experiments indicating minimal anharmonic effects in bcc tantalum over the considered pressure range.
Keywords	Thermoelasticity Tantalum High temperatures Elastic moduli Thermal explansion Temperature dependence Electrons High pressures Strain hardening Refractory metals
Source Agency	Technical Information Center Oak Ridge Tennessee
Corporate Authors	Lawrence Livermore National Lab., CA.; Department of Energy, Washington, DC.
Supplemental Notes	Sponsored by Department of Energy, Washington, DC.
Document Type	Technical Report
NTIS Issue Number	200521