Ta

EAM Potential: Ta.lammps.eam

L. Zhong, J. Wang, H. Sheng, Z. Zhang and S.X. Mao, Formation of monatomic metallic glasses through ultrafast liquid quenching, Nature 512, 177 (2014)

Other formats

imd dl_poly gulp

Potential plots

Pair function

Density function

Embedding energy function

Tantalum EAM potentials available in the literature

R. Ravelo, T.C. Germann, O. Guerrero, Q. An, B.L. Holian, Shock-induced plasticity in tantalum single crystals: Interatomic potentials and large-scale molecular-dynamics simulations, PRB 88, 134101 (2013)
1. X. D. Dai, J. H. Li, and Y. Kong, Long-range empirical potential for the bcc structured transition metals, Phys. Rev. B 75, 052102 (2007).
Y. Mishin and A.Y. Lozovoi, Angular-dependent interatomic potential for tantalum, Acta Materialia 54, 5013 (2006)
A. Strachan, T. Çagin, O. Gülseren, S. Mukherjee, R. E Cohen, and W.A. GoddardIII, First principles force field for metallic tantalum Modelling and Simulation in Materials Science and Engineering 12, S445 (2004)
Y.H. Li, D.J. Siegel, J. B. Adams, and X.Y. Liu, Embedded-atom-method tantalum potential developed by the force-matching method, PRB 67, 125101 (2003)

1. B-J. Lee, M.I. Baskes, H.Kim, Y.K. Cho, Second nearest-neighbor modiﬁed embedded atom method potentials for bcc transition metals, PRB 64, 184102 (2001)

Properties of Tantalum Predicted by the Present EAM Model

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

Ref. 2.2 C. Kittel, Introduction to Solid State Physics (Wiley, New York, 2004)

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

Ref. 2.4 Metals: Phonon and Electron States, Fermi Surfaces, Edited by K.H. Hellwege et al., New York 1981 (p.142)

Ref. 2.5 Ab initio calculation (vasp) in the present work. paw_gga, 5d34s2, encut=279.6 eV.

Ref. 2.6 K. Maier, M. Peo, B. Saile, H. E. Schaefer, and A. Seeger, Philos. Mag. A 40, 701 (1979)

Ref. 2.7 Ullmaier H, editor. Properties and interaction of atomic defects in metals and alloys. Landolt-Bornstein, New Series, Group III, vol.25. Springer: Berlin; 1991. p. 88.

Ref. 2.8 W. R. Tyson and W. A. Miller, Surf. Sci. 62, 267 (1977)

Ref. 2.9 Y. Mishin and A.Y. Lozovoi, Angular-dependent interatomic potential for tantalum, Acta Materialia 54, 5013 (2006)

Ref. 2.10 R. E. Bedford, G. Bonnier, H. Maas, and F. Pavese, Metrologia 33,133 (1996).

Ref. 2.11 P.F. Paradis, T. Ishikawa, S. Yoda, Noncontact density measurements of tantalum and rhenium in the liquid and undercooled states, Appl. Phys. Lett. 83, 4047 (2003); http://dx.doi.org/10.1063/1.1624475

Ref. 2.12 N. Jakse, O. Le Bacq, and A. Pasturel, Prediction of the local structure of liquid and supercooled tantalum, Phys. Rev. B 70, 174203 (2004)

Melting temperature of Ta

lammps script to estimate the melting temperature of Ta: Ta.melting.in

MD simulation of two co-existing phases of Tantalum (bcc vs. liquid) in equilibrium at T = 3285 K

Lattice Dynamics

Phonon Dispersion Curve

[a]. J. Prakash, L. P. Pathak and M. P. Hemkar, Phonon Dispersion Relations for Chromium and Tantalum, Aust. J. Phys., 28, 57 (1975)

[b]. A.B.D. Woods, Lattice Dynamics of Tantalum, Phys. Rev. 136, A781–A783 (1964)

[c]. Z.L. Liu, L.C. Cai, X.R. Chen, Q. Wu and F.Q. Jing, Ab initio refinement of the thermal equation of state for bcc tantalum: the effect of bonding on anharmonicity, J. Phys. Cond. Matt. 21, 095408 (2009)

[c]. Metals: Phonon and Electron States, Fermi Surfaces, Edited by K.H. Hellwege et al., New York 1981 (p.142)

Thermal expansion of b.c.c Tantalum

J.W. Edwards, R. Speiser and H.L. Johnson, High Temperature Structure and Thermal Expansion of Some Metals as Determined by X‐Ray Diffraction Data. I. Platinum, Tantalum, Niobium, and Molybdenum, J. Appl. Phy., 22, 424 (1951)

Crystal Structures

Pressure-volume relationship of bcc tantalum

- A. Dewaele, P. Loubeyre P and M. Mezouar, Refinement of the equation of state of tantalum, Phys. Rev. B 69, 092106 (2004)

H. Cynn and C.S. Yoo, Equation of state of tantalum to 174 GPa, Phys. Rev. B 59, 8526 (1999)
L.Y. Tang, L. Liu, W. S. Xiao, Y.C.Li, X.D. Li, and B. Yan, Equation of State of Tantalum up to 133 GPa, Chin. Phys. Lett. 27, 016402 (2010)
- O. Gulseren and R.E. Cohen, High-pressure thermoelasticity of body-centered-cubic tantalum, Phys. Rev. B65, 064103 (2002)

Molecular dynamics simulation of the formation of beta-Ta

K. Tillmann, A. Thust, A. Gerber, M. P. Weides, and K. Urban1, Atomic Structure of beta-Tantalum Nanocrystallites, Microsc. & microanal. 11 (2005) 534

Generalized Stacking Fault Energy

Tantalum {211} gamma surface (unrelaxed) evaluated with the EAM potential

Atomic packing on plane {211} of bcc Tantalum

Directions: upward [111], horizontal [110]

Atomic packing on plane {110} of bcc Tantalum

Comparison of ab initio and EAM calculations of SF energies

Simulation of a/2 <111> screw dislocation

Differential displacement map showing the 3-fold compact dislocation core of Ta

The screw component of the Nye tensor of a relaxed a/2<111> screw dislocation in Tantalum

Y. Mishin and A.Y. Lozovoi, Angular-dependent interatomic potential for tantalum, Acta Materialia 54, 5013 (2006)
- C.S. Hartley, Y. Mishin, Characterization and visualization of the lattice misﬁt associate with dislocation cores, Acta Materialia 53, 1313 (2005)
C. Begau, J. Hua, A. Hartmaier A novel approach to study dislocation density tensors and lattice-rotation patterns in atomistic simulations, Journal of the Mechanics and Physics of Solids 60, 711-722, (2012)

Deformation Path

Deformation path {211} plane

Liquid Structure

Liquid density: EAM vs. experiment

- P.F. Paradis, T. Ishikawa, S. Yoda, Noncontact density measurements of tantalum and rhenium in the liquid and undercooled states, Appl. Phys. Lett. 83, 4047 (2003); http://dx.doi.org/10.1063/1.1624475

http://www.webelements.com/tantalum/crystal_structure.html

Ta