Calculation update! New properties have been added to the website for dislocation monopole core structures, dynamic relaxes of both crystal and liquid phases, and melting temperatures! Currently, the results for these properties predominately focus on EAM-style potentials, but the results will be updated for other potentials as the associated calculations finish. Feel free to give us feedback on the new properties so we can improve their representations as needed.
Warning! 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.
Citation: W.-S. Ko, J.-H. Shim, and B.-J. Lee (2011), "Atomistic modeling of the Al-H and Ni-H systems", Journal of Materials Research26(12), 1552-1560. DOI: 10.1557/jmr.2011.95.
Abstract: Second nearest-neighbor modified embedded-atom method (MEAM) interatomic potentials for the Al-H and Ni-H binary systems have been developed on the basis of previously developed MEAM potentials of pure Al, Ni, and H. The potentials can describe various fundamental physical properties of the relevant binary alloys (structural, thermodynamic, defect, and dynamic properties of metastable hydrides or hydrogen in face-centered cubic solid solutions) in good agreement with experiments or first-principles calculations. The applicability of the present potentials to atomic level investigations of dynamic behavior of hydrogen atoms in metal membranes is also discussed.
Citation: F. Apostol, and Y. Mishin (2010), "Angular-dependent interatomic potential for the aluminum-hydrogen system", Physical Review B82(14), 144115. DOI: 10.1103/physrevb.82.144115.
Abstract: We report on the development of an angular-dependent interatomic potential for hydrogen and the aluminum-hydrogen system. The potential reproduces properties of diatomic hydrogen gas, accurate solution energies of hydrogen atoms in crystalline Al, the energetic preference of the tetrahedral interstitial site occupation over octahedral, the hydrogen diffusion barrier in Al, and a number of other properties. Some of the results predicted by the potential have been tested by molecular dynamics simulations. It is suggested that the new potential can be used in atomistic simulations of the effect of dissolved hydrogen on deformation and fracture of Al, a problem which is relevant to hydrogen-induced degradation of Al alloys.
Notes: 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.