First-principles simulated-annealing study of phase transitions and short-range order in transition-metal and semiconductor alloys

1994 ◽  
Vol 50 (10) ◽  
pp. 6642-6661 ◽  
Author(s):  
Z. W. Lu ◽  
D. B. Laks ◽  
S.-H. Wei ◽  
Alex Zunger
Keyword(s):  
Simulated Annealing ◽  
Phase Transitions ◽  
Transition Metal ◽  
First Principles ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
Semiconductor Alloys ◽  
Annealing Study

Chemical Short Range Order in Transition Metal Glasses*

1988 ◽  
Vol 157 (Part_1) ◽  
pp. 53-57 ◽  
Author(s):  
Alain Pasturel ◽  
Jürgen Hafner ◽  
Didier Mayou
Keyword(s):  
Transition Metal ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
Metal Glasses

Electronic Structure, Multiatom Interactions, Stability of Ordered Structures and Short Range Order in Binary Transition Metal Alloys

1982 ◽  
Vol 21 ◽  
Author(s):  
A. Bieber ◽  
F. GAUTIER
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
Metal Alloys ◽  
Ordered Structures ◽  
Transition Metal Alloys ◽  
The Stability ◽  
Pair Interactions

ABSTRACTMlultiatom interactions required in the statistical models used for the study of both the stability of ordered structures in the ground state and the chemical short range order, have been computed from the electronic structure for transition metal alloys. It is shown that : i) the most important interactions coming from “d” bands are those corresponding to self-retraced paths, the contributions of compact clusters being negligible ; ii) in general the results obtained using only second order pair interactions are valid provided that the concentration dependence of the pair interactions is taken into account. However in a few peculiar cases these results may be qualitatively modified.

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

2021 ◽  
Vol 118 (13) ◽  
pp. e2020540118
Author(s):  
Flynn Walsh ◽  
Mark Asta ◽  
Robert O. Ritchie
Keyword(s):  
First Principles ◽  
Short Range ◽  
Short Range Order ◽  
Nearest Neighbor ◽  
Range Order ◽  
Magnetic Interactions ◽  
First Principles Calculations ◽  
Principal Element ◽  
The Impact ◽  
Magnetically Aligned

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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