Influence of pair potential oscillations on the structure factor of liquid metals

1983 ◽  
Vol 47 (5) ◽  
pp. 395-398 ◽  
Author(s):  
J.L. Bretonnet
1973 ◽  
Vol 51 (17) ◽  
pp. 1831-1839 ◽  
Author(s):  
L. E. Ballentine ◽  
J. C. Jones

The Percus–Yevick and hypernetted chain theories are used to investigate the sensitivity of the pair potential [Formula: see text] to errors in the measured structure factor S(K) for several liquid metals and nonmetals. The linear relation between small errors, [Formula: see text], is studied by means of a generalized eigenvector analysis. Only those combinations of errors in S(K) which correspond to large eigenvalues lead to significant uncertainties in [Formula: see text]. The general form of the dominant eigenvectors was found to be the same for all liquids studied, except near the critical point. With this same exception, the following conclusions hold: Errors in S(K) for small K have by far the greatest effect on [Formula: see text]; the depth of the attractive portion of [Formula: see text] is most sensitive to errors in S(K); the repulsive core of [Formula: see text] is insensitive to errors in S(K); and the height of the main peak of S(K) has very little effect on [Formula: see text].


1987 ◽  
Vol 65 (3) ◽  
pp. 219-240 ◽  
Author(s):  
N. H. March

The so-called force equation relating the pair function g(r), the three-body correlation function, and the assumed pair potential [Formula: see text] is first discussed from the standpoint of extracting force fields from diffraction measurements of the structure factor of liquid metals. Recent progress has been possible in this area by making use of the modified hypernetted-chain approximation, including the bridge function.A discussion is then given that relates the bridge function to vacancy-formation energy in hot close-packed metals, and also to the structure factor of the liquid. The possible role of cooperative effects in liquid metals on the inversion procedure is considered, as is the relation between three-body direct and total correlation functions.Pressing further the relation between liquid structure just above the melting point and the hot solid, advances in the theory of freezing are considered. The so-called Verlet rule on the height of the principal peak of the structure factor at melting is considered in relation to Lindemann's Law.After a brief discussion of the relation between structure and forces in liquid-metal alloys, the theory of inhomogeneous systems used to discuss freezing is applied to liquid surfaces, and in particular to surface segregation. The final topic treated is that of the critical constants of the fluid alkali metals, where it is argued that Coulomb forces are of decisive importance.


1980 ◽  
Vol 40 (6) ◽  
pp. 1517-1521 ◽  
Author(s):  
C.S. Murthy ◽  
K. Singer ◽  
M.L. Klein ◽  
I.R. McDonald

1992 ◽  
Vol 70 (8) ◽  
pp. 627-630 ◽  
Author(s):  
Neelam Gupta ◽  
Kamal C. Jain ◽  
Arun Pratap ◽  
N. S. Saxena

The extended theory of transition-metal potential, which includes the transition-metal d states, is used to obtain the effective interatomic interactions in terms of pair potential for amorphous Fe. Pair potential for amorphous Fe is also computed using a simple approach for liquid metals given by de-Angelis and March. We employ the so obtained pair potentials to calculate the longitudinal- and transverse-phonon eigenfrequencies using the theory of phonons in amorphous solids. The results for the phonon eigenfrequencies obtained from these potentials are in good qualitative agreement with the molecular-dynamics results as well as with the theoretical results of Bhatia and Singh. Computation of the Debye temperature and the isothermal bulk modulus also shows a close agreement with other results.


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