Structure and electrical resistivities of liquid binary alloys

Wang, S; Lai, Shih-Kung

doi:10.1088/0305-4608/10/12/012

Cited by 127 publications

(44 citation statements)

References 24 publications

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“…are the form factors with the electron exchange and correlation effects included for the j-type ions [15]. The partial structure factor for the i-type ions, i.e.…”

Section: Applicability Of the Sf For Liquid Metallic Binary Alloysmentioning

confidence: 99%

Calculation of the Electronic Density of States in Disordered Metallic Systems

Lai

Wang

1982

Physica Status Solidi (b)

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The use of N ( E ) = Np,k(aE(k)/ak)-l as the electronic density of states for disordered metallic systems is critically examined. The present examination shows that its use is reasonable and that the applicability of the nearly-free-electron theory to the binary alloys of simple metals becomes worse and worse in going from the case of small charge transfer to the case of large charge transfer.Der Gebrauch des Ausdruckes B(E) = NFEk(aE(k)/ak)-l fur die Elektronenzustnndsdichte der fehlgeordneten metallischen Systeme wird kritisch untersucht. Die gegenwartige Untersiichung zeigt, da!3 der Ausdruck vernunftige Resultate bietet. Die Applizierbarkeit der Theorie der beinahe freien Elektronen auf binlire Legierungen der einfachen Yetalle wird immer schlechter, wenn man von ckm Fnllc kleinen Ladnngstransfers zum Fall grol3en Ladungstrnnsfers geht. IritrodrictioriTheoretically, the valence-electron density of states (DOS), hr(E), at an energy E in a disordered inetallic system can be calculated elegantly by using the Green function (GF) approach. I n this approach N ( E ) is given by [2,3], when the nonlocal pseudopotential W is approximated to be local. This is because within such an approximation the pseudo-eigenfunctions are orthogonal one t o another. N ( E ) obtained, as just described, consists of self-energy functions satisfying integral equations. Accordingly, N ( E ) , as given by (1-l), must be calculated in a self-consistent way. However, the computing time required for such a self-consistent calcnlation is very much more than that using the standard formula (SF), i.e. I ) Waterloo. Ontario, X2L 3G1. Canada.

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“…are the form factors with the electron exchange and correlation effects included for the j-type ions [15]. The partial structure factor for the i-type ions, i.e.…”

Section: Applicability Of the Sf For Liquid Metallic Binary Alloysmentioning

confidence: 99%

Calculation of the Electronic Density of States in Disordered Metallic Systems

Lai

Wang

1982

Physica Status Solidi (b)

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“…The motion equations are solved using leap-frog algorithm. The interacting inter-atomic potentials adopted here are the effective pair potential function of the generalized energy independent non-local model-pseudo-potential theory developed by Wang et al (Wang S. & Lai S. K., 1980;Li D. H., Li X. R. & Wang S., 1986) …”

Section: Simulation Conditions and Methodsmentioning

confidence: 99%

“…(Wang S. & Lai S. K., 1980;Li D. H., Li X. R. & Wang S., 1986). These pair potentials are cut off at 20 a.u (atom unit).…”

Section: Simulation Conditions and Methodsmentioning

confidence: 99%

Formation and Evolution Characteristics of Nano-Clusters (For Large-Scale Systems of 106 Liquid Metal Atoms)

Rang-Su¹,

Liu²,

Tian³

et al. 2012

Molecular Dynamics - Theoretical Developments and Applications in Nanotechnology and Energy

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“…The conditions for simulating calculation are as follows: the 100000 Al atoms are placed in a cubic box and the system runs under periodic boundary conditions. The interacting interatomic potential adopted here is the effective pair potential function of the generalized energy independent non-local model-pseudopotential theory developed by Wang et al [13,14] , and the function is…”

Section: Computer Simulation Conditions and Methodsmentioning

confidence: 99%

Size distributions and magic number characteristics of cluster configurations formed during solidification processes of liquid metal Al

et al. 2006

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A molecular dynamics simulation study has been performed for a large system consisting of 100000 liquid metal Al atoms to investigate the formation and magic number characteristics of the cluster configurations formed during the rapid solidification processes. The cluster-type index method (CTIM) has been adopted to describe various types of cluster configurations. The results indicate that the icosahedral clusters (12 0 12 0) and their combinations play the most important role in the microstructure transitions during solidification processes; for the cluster configurations of different levels formed by various combinations with differing numbers of basic clusters, their size distributions possess obvious magic number sequence which is in turn as 13 (13), 19(21), 26-28(27), 32-33(32), 39-40, 43-44, 48…, (those in bracket are the corresponding value in liquid state); the magic numbers correspond to the peak value positions of the cluster numbers for corresponding level formed with various combinations by 1, 2, 3, 4, 5, 6, 7, …basic clusters, respectively. This magic number sequence is in good agreement with the experimental results obtained by Harris et al. At the same time, this simulation study also gives a scientific and reasonable explanation to these experimental results.

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Structure and electrical resistivities of liquid binary alloys

Cited by 127 publications

References 24 publications

Calculation of the Electronic Density of States in Disordered Metallic Systems

Calculation of the Electronic Density of States in Disordered Metallic Systems

Formation and Evolution Characteristics of Nano-Clusters (For Large-Scale Systems of 106 Liquid Metal Atoms)

Size distributions and magic number characteristics of cluster configurations formed during solidification processes of liquid metal Al

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