The Influence of Short Range Order on the Energetics of Ni-Rich Nial Alloys

1994 ◽  
Vol 364 ◽  
Author(s):  
Yang Wang ◽  
G. M. Stocks ◽  
D.M.C. Nicholson ◽  
W. A. Shelton ◽  
E. L. Hines ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Total Energy ◽  
Multiple Scattering ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
Transfer Effects ◽  
Large Samples ◽  
Short Range Ordering ◽  
Formation Energies

AbstractTotal energy calculations for Ni-rich ß′-phase NiAl have been performed using the large system multiple scattering (LSMS) method. The large samples used to model the alloys involved up to 128 atoms per cell, and were constructed to have the experimental short range order (SRO) parameters. Both short range ordering and charge transfer effects are automatically taken into account in the calculation. The calculated formation energies of both stoichiometric and non-stoichiometric compounds are in excellent agreement with experiment.

Electronic Energy and Short-Range Order in Binary Alloys

1982 ◽  
Vol 19 ◽  
Author(s):  
Mark O. Robbins ◽  
L.M. Falicov
Keyword(s):  
Transition Metals ◽  
Total Energy ◽  
Ab Initio ◽  
Model Calculation ◽  
Entire Range ◽  
Short Range ◽  
Short Range Order ◽  
Binary Alloys ◽  
Electronic Energy ◽  
Range Order

ABSTRACTAn electronic theory for the total energy of binary alloys is presented. It treats the entire range of concentration and short-range order. The method in not ab initio, but requires only information about the pure elemental constituents of the alloy. Results for two very different metal series, monovalent metals and 4-d transition metals, are calculated and compared to experiment and other models. The model calculation allows us to examine the physical basis for experimental trends.

Short-Range Order Full Multiple Scattering Approach to the Polarized K-Edge XANES of Br Doped in Trans-Polyacetylene

1986 ◽  
Vol 55 (11) ◽  
pp. 4090-4102 ◽  
Author(s):  
Takashi Fujikawa ◽  
Hiroaki Oizumi ◽  
Hiroyuki Oyanagi ◽  
Madoka Tokumoto ◽  
Haruo Kuroda
Keyword(s):  
Multiple Scattering ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
In Trans

Short-Range-Order Full Multiple Scattering Approach to the Fluorine K-Edge XANES of MnF2

1989 ◽  
Vol 58 (8) ◽  
pp. 2962-2967 ◽  
Author(s):  
Kazuo Yamasaki ◽  
Takashi Fujikawa ◽  
Shun-ichi Nakai
Keyword(s):  
Multiple Scattering ◽  
Short Range ◽  
Short Range Order ◽  
Range Order

Charge transfer and short-range order in Cu-Pd and Ni-Mo alloys

1992 ◽  
Vol 66 (5) ◽  
pp. 271-275 ◽  
Author(s):  
E. S. K. Menon ◽  
K. M. Krishnan
Keyword(s):  
Charge Transfer ◽  
Short Range ◽  
Short Range Order ◽  
Range Order

Short-Range Order Full Multiple Scattering Approach to the Polarized L1-Edge XANES of Iodine Doped in Trans-Polyacetylene

1986 ◽  
Vol 55 (11) ◽  
pp. 4074-4089 ◽  
Author(s):  
Takashi Fujikawa ◽  
Hiroaki Oizumi ◽  
Hiroyuki Oyanagi ◽  
Madoka Tokumoto ◽  
Haruo Kuroda
Keyword(s):  
Multiple Scattering ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
In Trans

Self-consistent study of chemical short-range order and charge transfer in liquid alloys as a function of temperature

1984 ◽  
Vol 61-62 ◽  
pp. 65-70 ◽  
Author(s):  
Christiane Holzhey ◽  
François Brouers ◽  
Judy R. Franz ◽  
Walter Schirmacher
Keyword(s):  
Charge Transfer ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
Liquid Alloys ◽  
Self Consistent

Pb()O3-type Perovskites: Part II. Short-range Order Parameter as a Criterion of the Distinction Between Relaxor and Normal Ferroelectrics

1997 ◽  
Vol 12 (8) ◽  
pp. 2127-2133 ◽  
Author(s):  
Su-Chan Kim ◽  
Hyun M. Jang
Keyword(s):  
Coherence Length ◽  
Order Parameter ◽  
Short Range ◽  
Short Range Order ◽  
Order Parameters ◽  
Range Order ◽  
Relaxor Behavior ◽  
Range Order Parameter ◽  
Short Range Order Parameter ◽  
Short Range Ordering

A classification scheme of Pb()O3-type perovskites with respect to the B-site order parameters was proposed based on the theoretical calculation of the short-range order parameter (σ) using the pair-correlation model. The calculated order parameters predict that a Pb()O3-type perovskite without any charge difference between B′ and B″ cations [e.g., Pb(Zr1/2Ti1/2)O3 (PZT)] is represented by a completely disordered state with the absence of a finite coherence length. On the other hand, a Pb()O3-type perovskite system having different ionic charges is characterized either by the short-range ordering with a nanoscale coherence length or by the macroscopic long-range ordering, depending on the magnitude of ionic charge difference between B′ and B″ ions. The normal ferroelectricity in Pb()O3-type complex perovskites was then correlated either with a completely disordered state (σ = 0) or with a perfectly ordered state (σ = 0), whereas the relaxor behavior was attributed to the nanoscale short-range ordering (0 < σ < 1) in the configuration of the B-site cations.

X-Ray and Tem Studies of Short-Range Order in Al1−xInxAs Thin Films

1999 ◽  
Vol 583 ◽  
Author(s):  
Joseph Kulik ◽  
Rebecca Forrest ◽  
Jianhua Li ◽  
Terry Golding ◽  
Simon C. Moss ◽  
...  
Keyword(s):  
Thin Films ◽  
Short Range ◽  
Short Range Order ◽  
Anisotropic Scattering ◽  
Range Order ◽  
X Ray ◽  
Atomic Displacements ◽  
Short Range Ordering ◽  
Two Samples ◽  
Significant Intensity

AbstractX-ray scattering and transmission electron microscopy (TEM) have been used to study short-range order in Al1−xlnxAs thin films grown by molecular beam epitaxy. Two samples grown on (001) InP at temperatures of 370°C and 400°C are characterized. The first exhibits simultaneous triple-period-A and CuPt-A short-range order with a rather short correlation range of about 2.4 nm normal to the (111) planes. Within these (individual) planes the concentration, however, is uniform over a considerably greater distance – about 6 to 9 nm – leading to a highly anisotropic scattering. This observation of triple-period short-range ordering in a sample that exhibits 2×1 surface reconstruction during growth is unexpected. We also report on the first observation of the coexistence of triple-period-A and CuPt-B short-range order. The diffuse scattering exhibits significant intensity anomalies that we attribute to atomic displacements associated with the short-range order. The second sample exhibits CuPt-B short-range ordering with scattering that is significantly streaked, suggestive of lamellar-shaped ordered domains. This sample also exhibits intensity anomalies that must be associated with atomic displacements. The first sample contains a high density of twin lamellae, while both samples contain high densities of stacking faults leading to additional narrow streaking along symmetry-allowed 〈111〉 directions. These growth faults most likely arise from the relatively low growth temperatures.

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