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Solute‐Atom Segregation at Symmetrical Twist Boundaries Studied by Monte Carlo Simulation
Author(s) -
Udler D.,
Seidman D. N.
Publication year - 1992
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221720124
Subject(s) - grain boundary , twist , monte carlo method , alloy , atom (system on chip) , crystallography , materials science , bipyramid , condensed matter physics , distribution (mathematics) , chemistry , microstructure , physics , geometry , metallurgy , crystal structure , mathematics , mathematical analysis , statistics , computer science , embedded system
Detailed Monte Carlo simulations are performed of solute‐atom segregation at (002) twist boundaries in the Au–Pt system at 850 K; the particular single‐phase bicrystal alloys studied are Pt–1 at% Au and Au–1 at% Pt. The emphasis in this paper is on studying the distribution of solute atoms at low‐angle boundaries. For the Pt–1 at% Au alloy the distribution of sites enhanced in the solute species Au is found to form a bipyramid based on the square cells of the orthogonal primary grain boundary screw dislocations. In the case of the Au–1 at% Pt alloy the solute species Pt is found to be depleted and it also forms a similar bipyramidal pattern. The Gibbsian interfacial excesses of Au and Pt are found to be positive and negative, respectively, for the Pt–1 at% Au and Au–1 at% Pt bicrystal alloys. The absolute values of these Gibbsian interfacial excesses both increase with increasing twist angle.