Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Aluminum-Hydrogen (Al-H) Alloys, Compounds, and MixturesF. Apostol and Y. Mishin, "Angular-dependent interatomic potential for the aluminum-hydrogen system," Phys. Rev. B 82, 144115 (2010). DOI: 10.1103/PhysRevB.82.144115
Notes: These files were provided by Yuri Mishin (George Mason University) and posted on 26 Oct. 2010.
Prof. Mishin requested the following be noted: There was a typing error in the original ADP paper (Y. Mishin, et al., Acta Mat. 53, 4029 (2005)). More information and a correction can be found in the FAQ.
Format: ADP tabulated functions
Al F(ρ): F_Al.plt
H F(ρ): F_H.plt
Al ρ(r): fAl.plt
H ρ(r): fH.plt
Al φ(r): pAl.plt
H φ(r): pH.plt
Al-H φ(r): pAlH.plt
Al u(r): dAl.plt
H u(r): dH.plt
Al-H u(r): dAlH.plt
Al w(r): qAl.plt
H w(r): qH.plt
Al-H w(r): qAlH.plt
Nickel-Aluminum-Hydrogen (Ni-Al-H) AlloysJ.E. Angelo, N.R. Moody, and M.I. Baskes, "Trapping of hydrogen to lattice-defects in nickel," Modelling Simul. Mater. Sci. Engr. 3, 289-307 (1995). Correction: M.I. Baskes, X.W. Sha, J.E. Angelo, and N.R. Moody, Modelling Simul. Mater. Sci. Eng. 5, 651-652 (1997). DOI: 10.1088/0965-0393/3/3/001
Notes: This file was obtained from the 7 July 2009 LAMMPS distribution and approved by M.I. Baskes. He also provided the reference property calculations in NiAlH_properties.pdf and a list of papers using this potential. If others should be included, please send the citations.
N.R. Moody, J.E. Angelo, S.M. Foiles, and M.I. Baskes, "Atomistic Simulation of the Hydrogen-Induced Fracture Process in an Iron-Based Superalloy," Sandia National Laboratories Report Number SAND-95-8549C CONF-9510273-1 (1995).
J.E. Angelo and M.I. Baskes, "Interfacial Studies Using the EAM and MEAM," Interface Sci. 4, 47-63 (1996).
M.I. Baskes, J.E. Angelo, and N.R. Moody, "Atomistic calculations of hydrogen interactions with Ni3Al grain boundaries and Ni/Ni3Al interfaces," in A.W. Thompson and N.R. Moody, editors. Hydrogen effects in materials: proceedings of the fifth international conference on the effect of hydrogen on the behavior of materials, Moran, Wyoming, 1994. Warrendale, PA: The Minerals, Metals and Materials Society; 1996. p. 77-90.
J.E. Angelo, N.R. Moody, and M.I. Baskes, "Modeling the segregation of hydrogen to lattice defects in nickel," in A.W. Thompson and N.R. Moody, editors. Hydrogen effects in materials: proceedings of the fifth international conference on the effect of hydrogen on the behavior of materials, Moran, Wyoming, 1994. Warrendale, PA: The Minerals, Metals and Materials Society; 1996. p. 161-170.
M.F. Horstemeyer, M.I. Baskes, and S.J. Plimpton, "Length Scale and Time Scale Effects on the Plastic Flow of FCC Metals," Acta Mater. 49, 4363-4374 (2001).
M.F. Horstemeyer, M.I. Baskes, A. Godfrey, and D.A. Hughes, "A large deformation atomistic study examining crystal orientation effects on the stress-strain relationship," International Journal of Plasticity 18, 203-229 (2002).
S.G. Srinivasan, X.Z. Liao, M.I. Baskes, R.J. McCabe, Y.H. Zhao, and Y.T. Zhu, "Compact and dissociated dislocations in aluminum: Implications for deformation," Phys. Rev. Lett. 94, 125502 (2005).
S.G. Srinivasan, M.I. Baskes, and G.J. Wagner, "Atomistic simulations of shock induced microstructural evolution and spallation in single crystal nickel," J. Appl. Phys. 101, 043504 (2007).
Mei. Q. Chandler, M.F. Horstemeyer, M.I. Baskes, P.M. Gullett, G.J. Wagner, and B. Jelinek, "Hydrogen effects on nanovoid nucleation in face-centered cubic single-crystals," Acta Mat. 56, 95-104 (2008).
Mei. Q. Chandler, M.F. Horstemeyer, M.I. Baskes, G.J. Wagner, P.M. Gullett, and B. Jelinek, "Hydrogen effects on nanovoid nucleation at nickel grain boundaries," Acta Mat. 56, 619-631 (2008).
Format: EAM/alloy setfl
New! Computed Properties: 1995--Angelo-J-E--Ni-Al-H
Date created: October 5, 2010 | Last updated: May 17, 2018