27 research outputs found
Thermal Equation of State of Tantalum
We have investigated the thermal equation of state of tantalum from first
principles using the Linearized Augmented Plane Wave (LAPW) and pseudopotential
methods for pressures up to 300 GPa and temperatures up to 10000 K. The
equation of state at zero temperature was computed using LAPW. For finite
temperatures, mixed basis pseudopotential computations were performed for 54
atom supercells. The vibrational contributions were obtained by computing the
partition function using the particle in a cell model, and the the finite
temperature electronic free energy was obtained from the LAPW band structures.
We discuss the behavior of thermal equation of state parameters such as the
Gr\"uneisen parameter , , the thermal expansivity , the
Anderson-Gr\"uneisen parameter as functions of pressure and
temperature. The calculated Hugoniot shows excellent agreement with shock-wave
experiments. An electronic topological transition was found at approximately
200 GPa
Melting of tantalum at high pressure determined by angle dispersive x-ray diffraction in a double-sided laser-heated diamond-anvil cell
The high pressure and high temperature phase diagram of Ta has been studied
in a laser-heated diamond-anvil cell (DAC) using x-ray diffraction measurements
up to 52 GPa and 3800 K. The melting was observed at nine different pressures,
being the melting temperature in good agreement with previous laser-heated DAC
experiments, but in contradiction with several theoretical calculations and
previous piston-cylinder apparatus experiments. A small slope for the melting
curve of Ta is estimated (dTm/dP = 24 K/GPa at 1 bar) and a possible
explanation for this behaviour is given. Finally, a P-V-T equation of states is
obtained, being the temperature dependence of the thermal expansion coefficient
and the bulk modulus estimated.Comment: 31 pages, 8 figures, to appear in J.Phys.:Cond.Matte
Experimental and theoretical confirmation of an orthorhombic phase transition in niobium at high pressure and temperature
Compared to other body-centered cubic (bcc) transition metals, Nb has been the subject of fewer compression studies and there are still aspects of its phase diagram which are unclear. Here, we report a combined theoretical and experimental study of Nb under high pressure and temperature. We present the results of static laser-heated diamond anvil cell experiments up to 120 GPa using synchrotron-based fast x-ray diffraction combined with ab initio quantum molecular dynamics simulations. The melting curve of Nb is determined and evidence for a solid-solid phase transformation in Nb with increasing temperature is found. The high-temperature phase of Nb is orthorhombic Pnma. The bcc-Pnma transition is clearly seen in the experimental data on the Nb principal Hugoniot. The bcc-Pnma coexistence observed in our experiments is explained. Agreement between the measured and calculated melting curves is very good except at 40–60 GPa where three experimental points lie below the theoretical melting curve by 250 K (or 7%); a possible explanation is given
Measurement and analysis of nonhydrostatic lattice strain component in niobium to 145 GPa under various fluid pressure-transmitting media
The d spacings in niobium have been measured to 145 GPa with a diamond anvil cell using a fluid13; pressure-transmitting medium methanolx2013;ethanolx2013;water MEW mixture, or helium. The13; conventional geometry, wherein the primary x-ray beam passes parallel to the load axis with image13; plate, has been used to record the diffraction patterns. The analysis of the d spacings using the lattice13; strain equations indicates the presence of nonhydrostatic stress component with both MEW and He13; pressure-transmitting media in the pressure ranges that are well below the freezing pressure of the13; pressure-transmitting medium. A method to correct the measured d spacings for the nonhydrostatic13; pressure effect is suggested. This study clearly emphasizes the need to carefully analyze the data for13; the nonhydrostatic compression effects even if the experiments are performed with fluid13; pressure-transmitting medium