Open AccessCharge transfer on the metallic atom‐pair bond, and the crystal structures adopted by intermetallic compounds
Author(s) -
Rajasekharan T.,
Seshubai V.
Publication year - 2012
Publication title -
acta crystallographica section a
Language(s) - English
Resource type - Journals
eISSN - 1600-5724
pISSN - 0108-7673
DOI - 10.1107/s0108767311044151
Subject(s) - intermetallic , electronegativity , atomic radius , crystal structure , atom (system on chip) , valence (chemistry) , materials science , charge (physics) , bond length , metal , crystallography , chemical physics , radius , formal charge , chemistry , alloy , metallurgy , physics , quantum mechanics , organic chemistry , computer security , computer science , embedded system
It has been argued in our recent papers that the heat of formation of intermetallic compounds is mostly concentrated in the nearest neighbor unlike atom‐pair bonds, and that the positive term in Miedema's equation is associated with charge transfer on the bond to maintain electroneutrality. In this paper, taking examples of some well populated crystal‐structure types such as MgCu 2 , AsNa 3 , AuCu 3 , MoSi 2 and SiCr 3 types, the effect of such charge transfer on the crystal structures adopted by intermetallic compounds is examined. It is shown that the correlation between the observed size changes of atoms on alloying and their electronegativity differences is supportive of the idea of charge transfer between atoms. It is argued that the electronegativity and valence differences need to be of the required magnitude and direction to alter, through charge transfer, the elemental radius ratios R A / R B to the internal radius ratios r A / r B allowed by the structure types. Since the size change of atoms on alloying is highly correlated to how different R A / R B is from the ideal radius ratio for a structure type, the lattice parameters of intermetallic compounds can be predicted with excellent accuracy knowing R A / R B . A practical application of the approach developed in our recent papers to superalloy design is presented.