Comparison of short-range order intensity obtained by Monte Carlo simulation and by the cluster variation method

1986 ◽  
Vol 20 (7) ◽  
pp. 1045-1047 ◽  
Author(s):  
D. de Fontaine ◽  
A. Finel ◽  
T. Mohri
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Short Range ◽  
Short Range Order ◽  
Cluster Variation Method ◽  
Range Order ◽  
Variation Method ◽  
Cluster Variation

A First-Principles Study of Short Range Order in Cu-Zn

1989 ◽  
Vol 166 ◽  
Author(s):  
M. Sluiter ◽  
P.E.A. Turchi ◽  
D.D. Johnson ◽  
F.J. Pinski ◽  
D.M. Nicholson ◽  
...  
Keyword(s):  
First Principles ◽  
Short Range ◽  
Short Range Order ◽  
Alloy System ◽  
Cluster Variation Method ◽  
Range Order ◽  
Variation Method ◽  
Effective Pair ◽  
Cluster Variation ◽  
Pair Interactions

Recently, measurements of short-range order (SRO) diffuse neutron scattering intensity have been performed on quenched Cu-Zn alloys with 22.4 to 31.1 atomic percent (a/o) Zn, and pair interactions were obtained by Inverse Monte Carlo simulation [1]. These results are compared to SRO intensities and effective pair interactions obtained from first-principles electronic structure calculations. The theoretical SRO intensities were calculated with the Cluster Variation Method (CVM) in the tetrahedron-octahedron approximation with first-principles pair interactions as input. More generally, phase stability in the Cu-Zn alloy system is discussed, using ab-initio energetic properties.

High Temperature Measurements of Neutron Diffuse Scattering in a FeAll9.Sat% Single Crystal. Influence of Magnetism on Chemical Order.

1990 ◽  
Vol 213 ◽  
Author(s):  
V. Pierron-Bohnes ◽  
M.C. Cadeville ◽  
O. Schaerpf ◽  
A. Finel
Keyword(s):  
Diffuse Scattering ◽  
Short Range ◽  
Short Range Order ◽  
Magnetic Coupling ◽  
Pair Interaction ◽  
Cluster Variation Method ◽  
Range Order ◽  
Variation Method ◽  
Ferromagnetic Phase ◽  
Effective Pair

ABSTRACTThe influence of magnetism on atomic short range order is shown in a single crystalline FeAl19.sat% alloy in the disordered phase. The short range order has been measured in the paramagnetic state between 973 and 1573 K on D7 at ILL through neutron diffuse scattering in the [110] plane. The effective pair interaction potentials V1 , V2, V3 and V5 are calculated through an inverse cluster variation method. The results are compared to those obtained through X-ray diffuse scattering on the same alloy frozen in the ferromagnetic order state at 772 K. The effect of magnetic coupling on the atomic order is the most important on the 1st effective potential, which is smaller by about a factor 2 in the ferromagnetic phase than in the paramagnetic one.

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