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Stability Studies of the AlLiCu Icosahedral Quasicrystal by Means of the Embedded‐Atom Method
Author(s) -
Nie Xiliang,
Wang Renhui,
Ye Yiying
Publication year - 1993
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.2221770202
Subject(s) - icosahedral symmetry , quasicrystal , atom (system on chip) , crystallography , materials science , crystal (programming language) , phase (matter) , chemistry , organic chemistry , computer science , embedded system , programming language
Total energies of the T2‐Al 6 Li 3 Cu icosahedral quasicrystal and its crystalline approximant are calculated by means of the embedded‐atom method and are compared with the fictitious AlLiCu solid solutions and mixtures. For such a calculation, the real atomic structure of the icosahedral T2‐Al 6 Li 3 Cu phase is obtained by the projection method and special cubic spline knots for the embedding function F Li (ϱ) are selected to overcome the difficulty that the local electron density in Al‐Li‐Cu alloys is much larger than that in the pure Li crystal. The results show that both quasicrystalline T2‐Al 6 Li 3 Cu and crystalline R‐Al 5 Li 3 Cu are stable phases compared with the fictitious corresponding solid solutions and mixtures of pure Al, Li, and Cu crystals. These results are consistent with the experiments within the theoretical error.