Rh

EAM Potential: Rh.lammps.eam

Other formats

imd dl_poly xmd gulp plot

Old versions

1

Properties Predicted by EAM

Ref. 2.1 http://www.webelements.com/rhodium/crystal_structure.html

Ref. 2.2 M. Nuding and M. Ellner, Influence of the isotypical A9, A10 and B11 solvents on the partial atomic volume of tin , J. Alloys Compd. (1997) 252, 184-191

Ref. 2.3 G. Simons and H. Wang, Single Crystal Elastic Constants and Calculated Aggregate Properties (MIT Press, Cambridge,MA, 1977)

Ref. 2.4 A. Eichler, K.P. Bohnen, W. Reichardt, and J. Hafner, Phonon dispersion relation in rhodium: Ab initio calculations and neutron-scattering investigations, Phys. Rev. B57, 324 (1998)

Ref. 2.5 http://www.answers.com/topic/rhodium

Ref. 2.6 N. M. Rosengaard and H. L. Skriver, Phys. Rev. B 47, 12 865 (1993).

Ref. 2.7 S. Grussendorff, N.Chetty and H. Dreysse, Theoretical studies of iridium under pressure, J. Phys.: Condens. Matter 15 4127 (2003)

Ref. 2.8 F. R. de Boer, R. Boom, W. C. M. Mattens, A. R. Miedema, and A. K. Niessen, Cohesion

in Metals (North-Holland, Amsterdam, 1988), Vol. 1.

Ref. 2.9 D. A. Papaconstantopoulos and M. J. Mehl, Realistic Tight-Binding Methodologies

Ref. 2.10 Y. Kimura, Y. Qi, T. Cagin, and W.A. Goddard III, The Quantum Sutton-Chen Many-body Potential for Properties of fcc Metals, MRS Symposium Ser. 554 (1999) 43

Lattice Dynamics

Lattice constants as a function of temperature

Ref. 3.1 Y.S. Touloukian, R.K. Kirby, R.E. Taylor, P.D. Desai, Thermal Expansion, Metallic Elements and Alloys, Plenum Press, New York, 1975.

Thermal expansion coefficient based on quasiharmonic approximation

Elastic Constants

Ref. 4.1 G. Simons and H. Wang, Single Crystal Elastic Constants and Calculated Aggregate Properties (MIT Press, Cambridge, MA, 1977)

Phonon Dispersion Curves

Ref. 5.1 PWSCF calculations. Ultrasoft pseudopotential Rh.pbe-rrkjus.UPF (GGA) has been used, with a kinetic energy cutoff ecutwfc = 35.0 Ry. Kpoint selection: 11x11x11. Energy minimization of fcc Rh yields a lattice parameter of a = 3.8512 Å corresponding to the lowest binding energy.

Ref. 5.2 A. Eichler, K.P. Bohnen, W. Reichardt, and J. Hafner, Phonon dispersion relation in rhodium: Ab initio calculations and neutron-scattering investigations, Phys. Rev. B57, 324 (1998)

Crystal Structures

Generalized Stacking Fault Energy

Stacking fault along [101] and [121] directions

Rhodium gamma surface evaluated with the EAM potential

Comparison of ab initio and EAM calculations of SF energies (F.C.C. Rh, a = 3.796 Å)

Deformation Path

The Bain path

fcc: c/a = 1.0

bcc: c/a = 0.707

Engergy contours along the Bain deformation path (EAM calculations, FCC Rh, 3.8269 Å)

Comparison of ab intio and EAM calculations along the Bain path

Surface Relaxation

Liquid Structure

Liquid density: EAM vs. experiment

Ref. 8.1 P.F. Paradis, T. Ishikawa, and S. Yoda, Thermophysical property measurements of supercooled and liquid rhodium, International journal of thermophysics 24,1121-1136 (2003)

Ref. 8.2 http://en.wikipedia.org/wiki/Rhodium

Pair correlation functions

Structure factors

Comparison of experimental and computational RDF of liquid Rh

Left: EAM calculation.

Right: Radial distribution functions in solid Rh at 2060 K (dashed line) and liquid Rh at 2240 K (solid line) compared with Molecular Dynamics simulations performed at 2500 K using a previously proposed potential [F. Cleri and V. Rosato. Phys. Rev. B 48, 22 (1993)] dot–dashed line. Source: A. Filipponi, A. Di Cicco, G. Aquilanti, M. Minicucci, S.D. Panfilis, J. Rybicki, Short-range structure of liquid palladium and rhodium at very high temperatures, J. Non-Crys. Solids 250-252,172 (1999)

Rh