Numerical evaluation of the exact phase diagram of an empirical Hamiltonian: Embedded atom model for the Au-Ni system

@article{Ogando02, abstract = {Molecular-dynamics simulations were used to calculate the Gibbs free energy on the entire compositional range of gold-nickel alloys described with a set of embedded atom potentials available in the literature. Thermodynamic integration and switching Hamiltonian techniques were used to obtain the exact phase diagram (with no approximations); and that corresponding to the regular approximation. Remarkable agreement for some properties; such as the solvus critical point; the congruential melting; the melting points of the pure elements; and the formation entropy of the alloy; contrasts with the poor prediction of the location of the solidus-liquidus lines; reflecting errors in the heat of solution in the liquid phase. The results are compared with recent experimental reassessment of the Au-Ni phase diagram and with ab initio calculations.}, author = {Ogando and Caro, M. and Caro, A. }, citeulike-article-id = {2150978}, doi = {10.1103/PhysRevB.66.054201}, journal = {Physical Review B}, keywords = {alloys, eam, free\_energy, melting, molecular\_dynamics, phase\_diagram, phase\_transition}, number = {5}, pages = {054201+}, posted-at = {2007-12-20 10:14:15}, priority = {2}, publisher = {American Physical Society}, title = {Numerical evaluation of the exact phase diagram of an empirical Hamiltonian: Embedded atom model for the Au-Ni system}, url = {http://dx.doi.org/10.1103/PhysRevB.66.054201}, volume = {66}, year = {2002} }

TY - JOUR ID - Ogando02 L3 - citeulike-article-id:2150978 TI - Numerical evaluation of the exact phase diagram of an empirical Hamiltonian: Embedded atom model for the Au-Ni system JF - Physical Review B VL - 66 IS - 5 SP - 054201 PB - American Physical Society N2 - Molecular-dynamics simulations were used to calculate the Gibbs free energy on the entire compositional range of gold-nickel alloys described with a set of embedded atom potentials available in the literature. Thermodynamic integration and switching Hamiltonian techniques were used to obtain the exact phase diagram (with no approximations); and that corresponding to the regular approximation. Remarkable agreement for some properties; such as the solvus critical point; the congruential melting; the melting points of the pure elements; and the formation entropy of the alloy; contrasts with the poor prediction of the location of the solidus-liquidus lines; reflecting errors in the heat of solution in the liquid phase. The results are compared with recent experimental reassessment of the Au-Ni phase diagram and with ab initio calculations. KW - alloys KW - eam KW - free_energy KW - melting KW - molecular_dynamics KW - phase_diagram KW - phase_transition AU - Ogando AU - Caro, M AU - Caro, A PY - 2002//02/ UR - http://dx.doi.org/10.1103/PhysRevB.66.054201 ER -