TY - JOUR
T1 - Atomic structure and diffusivity in liquid Al80Ni20 by ab initio molecular dynamics simulations
AU - Wang, W. Y.
AU - Fang, H. Z.
AU - Shang, S. L.
AU - Zhang, H.
AU - Wang, Y.
AU - Hui, X.
AU - Mathaudhu, S.
AU - Liu, Z. K.
N1 - Funding Information:
This work was financially supported by the National Science Foundation (Grant no. DMR-1006557 ) and the Army Research Laboratory (Contract no. W911NF-08-2-0064 ) in the Unites States, National Natural Science Foundation of China (Grant nos. 50431030 and 50871013 ), and National Basic Research Program of China (Grant no. 2007CB613901 ). W.Y. Wang acknowledges the support from the Project Based Personnel Exchange Program with China Scholarship Council and American Academic Exchange Service ( [2008] 3072 ). First-principles calculations were carried out on the LION clusters at the Pennsylvania State University supported by the Materials Simulation Center and the Research Computing and Cyberinfrastructure unit at the Pennsylvania State University . Calculations were also carried out on the INTI clusters from the Computer Science Department at Pennsylvania State University supported by NSF under Grant no. CISE-0202007 and CyberStar cluster funded by NSF through grant OCI-0821527 .
PY - 2011/8
Y1 - 2011/8
N2 - The atomic structure and diffusivity in liquid Al80Ni 20 are studied by ab initio molecular dynamics simulations. The local structures are analyzed by the pair correlation function, structure factor, coordinate number, HonneycuttAnderson bond pair, and Voronoi tessellation methods. It is observed that the amount of icosahedral clusters increases, and the liquid becomes more ordered as the temperature decreases. The predicted self-diffusion coefficients of Al and Ni via the mean square displacements are very close to each other and agree well with the quasi-elastic neutron scattering measurements in the literature. The observation of equal self-diffusivity of Al and Ni is attributed to the formation of local solute-centered polyhedra, coupling the migration of Al and Ni. The Manning dynamic correlation factor is evaluated and found to be close to unity. The predicted interdiffusion coefficients using the Darken equation agree well with experimental data in the literature.
AB - The atomic structure and diffusivity in liquid Al80Ni 20 are studied by ab initio molecular dynamics simulations. The local structures are analyzed by the pair correlation function, structure factor, coordinate number, HonneycuttAnderson bond pair, and Voronoi tessellation methods. It is observed that the amount of icosahedral clusters increases, and the liquid becomes more ordered as the temperature decreases. The predicted self-diffusion coefficients of Al and Ni via the mean square displacements are very close to each other and agree well with the quasi-elastic neutron scattering measurements in the literature. The observation of equal self-diffusivity of Al and Ni is attributed to the formation of local solute-centered polyhedra, coupling the migration of Al and Ni. The Manning dynamic correlation factor is evaluated and found to be close to unity. The predicted interdiffusion coefficients using the Darken equation agree well with experimental data in the literature.
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U2 - 10.1016/j.physb.2011.05.013
DO - 10.1016/j.physb.2011.05.013
M3 - Article
AN - SCOPUS:79957984534
SN - 0921-4526
VL - 406
SP - 3089
EP - 3097
JO - Physica B: Condensed Matter
JF - Physica B: Condensed Matter
IS - 15-16
ER -