Magnetically driven short-range order can explain anomalous measurements in CrCoNi

The presence, nature, and impact of chemical short-range order in the multi-principal element alloy CrCoNi are all topics of current interest and debate. First-principles calculations reveal that its origins are fundamentally magnetic, involving repulsion between like-spin Co–Cr and Cr–Cr pairs that is complemented by the formation of a magnetically aligned sublattice of second-nearest-neighbor Cr atoms. Ordering models following these principles are found to predict otherwise anomalous experimental measurements concerning both magnetization and atomic volumes across a range of compositions. In addition to demonstrating the impact of magnetic interactions and resulting chemical rearrangement, the possible explanation of experiments would imply that short-range order of this type is far more prevalent than previously realized.

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First-principles calculations of short-range order parameters in Ag0.5Pd0.5 alloy

Solid State Communications ◽

10.1016/s0038-1098(98)00199-9 ◽

1998 ◽

Vol 107 (5) ◽

pp. 213-215 ◽

Cited By ~ 5

Author(s):

Noriyuki Takano ◽

Akiyoshi Yoshikawa ◽

Fukunaga Terasaki

Keyword(s):

First Principles ◽

Short Range ◽

Short Range Order ◽

Order Parameters ◽

Range Order ◽

First Principles Calculations

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First-Principles Calculations of Cluster Densities of States and Short-Range Order inAgcPd1−cAlloys

Physical Review Letters ◽

10.1103/physrevlett.50.1482 ◽

1983 ◽

Vol 50 (19) ◽

pp. 1482-1485 ◽

Cited By ~ 72

Author(s):

Antonios Gonis ◽

W. H. Butler ◽

G. M. Stocks

Keyword(s):

First Principles ◽

Short Range ◽

Short Range Order ◽

Range Order ◽

First Principles Calculations ◽

Densities Of States

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Short-range order formation in Fe-Co alloys: NMR study and first-principles calculations

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2018.12.192 ◽

2019 ◽

Vol 782 ◽

pp. 1008-1014 ◽

Cited By ~ 1

Author(s):

I.G. Shmakov ◽

O.I. Gorbatov ◽

V.V. Serikov ◽

N.M. Kleinerman ◽

O.A. Golovnya ◽

...

Keyword(s):

First Principles ◽

Short Range ◽

Short Range Order ◽

Range Order ◽

First Principles Calculations ◽

Nmr Study ◽

Co Alloys

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Impact of short-range order and clusterization on the bandgap bowing: First-principles calculations on the electronic properties of metastable (GaAs)1-x (Ge2 ) x alloys

physica status solidi (b) ◽

10.1002/pssb.201147253 ◽

2011 ◽

Vol 249 (1) ◽

pp. 29-37 ◽

Cited By ~ 4

Author(s):

H. Kawai ◽

G. Giorgi ◽

K. Yamashita

Keyword(s):

Electronic Properties ◽

First Principles ◽

Short Range ◽

Short Range Order ◽

Range Order ◽

First Principles Calculations

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Structural disorder and short-range order in full Heusler alloys Fe2VAl and Co2CrAl from first principles calculations

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2019.122100 ◽

2020 ◽

Vol 239 ◽

pp. 122100 ◽

Cited By ~ 2

Author(s):

М.G. Kostenko ◽

А.V. Lukoyanov

Keyword(s):

First Principles ◽

Short Range ◽

Short Range Order ◽

Heusler Alloys ◽

Structural Disorder ◽

Range Order ◽

First Principles Calculations ◽

Full Heusler ◽

Full Heusler Alloys

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First-Principles Calculations of Heusler Phase Precursors in the Atomic Short-Range Order of Disordered BCC Ternary Alloys

MRS Proceedings ◽

10.1557/proc-408-339 ◽

1995 ◽

Vol 408 ◽

Author(s):

Jeffrey D. Althoff ◽

Duane D. Johnson

Keyword(s):

Transition Temperature ◽

First Principles ◽

Short Range ◽

Short Range Order ◽

Pair Correlation ◽

Range Order ◽

Ternary Alloys ◽

First Principles Calculations ◽

Effective Interactions ◽

Special Points

AbstractWe apply our recently developed first-principles theory of atomic short-range order in disordered multicomponent alloys to CuAuZn2 and AgAuZn2, two alloys which display partially-ordered B2 phases as well as fully-ordered Heusler structures. The calculated Warren-Cowley pair correlation functions for both alloys peak at the special points 〈½ ½ ½〉 and 〈100〉, with the peak at 〈100〉 dominant. This is indicative of a tendency to B2 order at high temperatures, and a subsequent tendency to Heusler-type order at lower temperatures. An analysis in terms of effective interactions shows that the Au Zn interaction drives the 〈100〉 ordering tendency, while the Ag Au and Cu Au interactions contribute more to the 〈 ½ ½ ½〉ordering tendency - this effect is larger in CuAuZn2 and should lead to a slightly higher transition temperature for the B2 to Heusler transition in CuAuZn2 as compared to AgAuZn2.

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Back Cover: Impact of short-range order and clusterization on the bandgap bowing: First-principles calculations on the electronic properties of metastable (GaAs)1-x (Ge2 ) x alloys (Phys. Status Solidi B 1/2012)

physica status solidi (b) ◽

10.1002/pssb.201190040 ◽

2011 ◽

Vol 249 (1) ◽

Author(s):

H. Kawai ◽

G. Giorgi ◽

K. Yamashita

Keyword(s):

Electronic Properties ◽

First Principles ◽

Short Range ◽

Short Range Order ◽

Range Order ◽

First Principles Calculations ◽

Back Cover

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Effect of Magnetism on Short-Range Order Formation in Fe-Si and Fe-Al Alloys

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.172-174.618 ◽

2011 ◽

Vol 172-174 ◽

pp. 618-623 ◽

Cited By ~ 11

Author(s):

Oleg I. Gorbatov ◽

Yuri N. Gornostyrev ◽

Andrey R. Kuznetsov ◽

Andrei V. Ruban

Keyword(s):

First Principles ◽

Short Range ◽

Short Range Order ◽

Magnetic Order ◽

Al Alloys ◽

Range Order ◽

First Principles Calculations ◽

Effective Interactions ◽

Magnetic Structures ◽

Effective Cluster

Short-range order formation in dilute Fe-Si and Fe-Al alloys has been investigated by statistical Monte Carlo simulations with effective interactions deduced from first principles calculations for different magnetic structures of bcc Fe. We find that the variation of the magnetic order from ferromagnetic to paramagnetic leads to significant changes in effective cluster interactions and, as follow, in short-range order parameters of alloys. It is shown in agreement with experiment the B2 type short-range order is formed above the Curie temperature,TC, while the D03type short-range order is preferred belowTC.

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