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Abstract
In highentropy alloys (HEAs), the local chemical fluctuations from disordered solute solution state into segregation, precipitation and ordering configurations are complex due to the large number of elements. In this work, the cluster expansion (CE) Hamiltonian for multicomponent alloy systems is developed in order to investigate the dependence of chemical ordering of HEAs as a function of temperature dependence due to derivation of configuration entropy from the ideal solute solution. Analytic expressions for Warren–Cowley shortrange order (SRO) parameters are derived for a five component alloy system. The theoretical formulation is used to investigate the evolution of the ten different SRO parameters in the MoNbTaVW and the subquaternary systems obtained by MonteCarlo simulations within the combined CE and firstprinciples formalism. The strongest chemical SRO parameter is predicted for the first nearestneighbor MoTa pair that is in consistent agreement with high value of enthalpy of mixing in the B2 structure for this binary system. The prediction of B2 phase presence for MoTa pairs in the considered bcc HEAs is reinforced by the positive contribution to the average SRO from the second nearestneighbor shell. Interestingly, it is found that the average SRO parameter for the first and second nearestneighbor shells of VW pairs is also strongly negative in a comparison with the MoTa pairs. This finding in the HEAs can be rationalized and discussed by the presence of the orderedlike B32 phase which has been predicted as the groundstate structure in binary bcc VW system at the equimolar composition.
Original language  English 

Pages (fromto)  391403 
Number of pages  13 
Journal  Journal of Phase Equilibria and Diffusion 
Volume  38 
Issue number  4 
Early online date  27 Jul 2017 
DOIs  
Publication status  Published  Aug 2017 
Keywords
 correlation function
 enthalpy of mixing
 first principles
 Monte Carlo simulations
 multicomponent
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Dive into the research topics of 'ShortRange Order in High Entropy Alloys: Theoretical Formulation and Application to MoNbTaVW System'. Together they form a unique fingerprint.Projects
 1 Finished

Materials for demanding environments CDT
Withers, P. (PI), Ainsworth, R. (PI), Lindsay, R. (PI), Francis, J. (CoI), Roy, M. (CoI), Wright, M. (Support team), Verheyden, T. (Support team), Al Aboura, Y. (PGR student), Aldhous, P. (PGR student), Anders, A. (PGR student), Armitage, T. (PGR student), Bashat, M. (PGR student), Brown, A. (PGR student), Buxton, O. (PGR student), Cakstins, J. (PGR student), Cassineri, S. (PGR student), Chandarana, N. (PGR student), Chapman, N. (PGR student), Craske, D. (PGR student), Curd, M. (PGR student), Dowhyj, M. (PGR student), Elms, J. (PGR student), Fox, C. (PGR student), Ghosal, A. (PGR student), Giunta, G. (PGR student), Guo, Y. (PGR student), JahangiriHaghighi, H. (PGR student), Han, Q. (PGR student), Hernández, M. (PGR student), Hull, G. (PGR student), Iakovakis, E. (PGR student), Jalil, R. (PGR student), Jones, C. (PGR student), Jordanov, M. (PGR student), Kablan, A. (PGR student), Kapousidou, M. (PGR student), Kindermann, R. (PGR student), Kotsovinos, A. E. (PGR student), Kousar, K. (PGR student), Liubercev, S. (PGR student), Manchester, T. (PGR student), Matev, N. (PGR student), Mazzei, G. (PGR student), Mccormack, S. (PGR student), Moorcroft, R. (PGR student), Moulton, J. (PGR student), Nawaz, M. (PGR student), Palko, S. (PGR student), Pearson, W. (PGR student), Ragnauth, H. (PGR student), Raymond, J. (PGR student), Razali, M. (PGR student), Rollings, L. (PGR student), Ruiz, D. (PGR student), Rzeszutek, K. (PGR student), Shore, D. (PGR student), Stoyanov, N. (PGR student), Suleman, T. (PGR student), Supornpaibul, N. (PGR student), Tran, K. (PGR student), Traverse, L. (PGR student), Walsh, M. (PGR student), Wild, J. (PGR student), Taylor, A. (PGR student), Young, J. (PGR student), Xu, X. D. (PGR student) & Wang, H. (PGR student)
1/10/14 → 30/09/22
Project: Research