CÁC BÀI BÁO KHOA HỌC 04:44:00 Ngày 18/08/2019 GMT+7
The structural and electronic properties of liquid Aluminium-Transition metal alloys

The structural and electronic properties of liquid Aluminium-Transition metal alloys are studied within the framework of the Tight-Binding (TB) approximation. The atomic structure is calculated using molecular dynamics simulations based on effective interatomic forces derived from a tight-binding-bond (TBB) approach built on a Bethe lattice. The electronic structure is calculated self-consistently using the same tight-binding Hamiltonian but coupled with the recursion method. It is shown that the bond-order depends strongly on the strength of the pd hybridization in the AB alloy, leading to non-additive potentials with a strong preference for the formation of pair of unlike atoms and short bond-distances in the A-B pairs. This is illustrated by studying the electronic and structural properties of liquid Al80Ni20 and Al80Mn20 alloys and by comparing our results with the available experimental ones.


 Do Phuong L., Nguyen Manh D., Pasturel A.
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