Mg
EAM Potential: Mg.lammps.eam (updated on 07/01/2018 hsheng@gmu.edu).
Reference:
Z.R. Pei, H. Sheng, X. Zhang, R. li, and B. Svendsen, Tunable twin stability and an accurate magnesium interatomic potential for dislocation-twin interactions, Materials and Design, 153, 232 (2018)
Magnesium EAM potentials available in the literature
X.Y. Liu, J.B. Adams, F. Ercolessi and J.A. Moriarty, EAM potential for magnesium from quantum mechanical forces, Modelling Simul. Mater. Sci. Eng. 4 293 (1996)
Properties of Magnesium 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
Elastic constants:
L. J. Slutsky, C. W. Garland, Elastic Constants of Magnesium from 4.2°K to 300°K, Phys. Rev. 107, 972–976 (1957)
Melting temperature of Mg
lammps script to estimate the melting temperature of Mg: Mg.melting.in
MD simulation of two co-existing phases of Mg (hcp vs. liquid) in equilibrium at T = K
Lattice Dynamics
Phonon Dispersion Curve
M. Li, The interatomic interaction and the phonon dispersion relations of magnesium, J. Phys.: Condens. Matter 13 1907 (2001)
Thermal expansion of h.c.p Magnesium
Crystal Structures
D. R. Trinkle, R. G. Hennig, S. G. Srinivasan, D. M. Hatch, M. D. Jones, H. T. Stokes, R. C. Albers, and J. W. Wilkins. A New Mechanism for the Alpha to Omega Martensitic Transformation in Pure Titanium, Phys. Rev. Lett. 91, 025701 (2003)