Ab initio pair potentials at metal-ceram
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Yugui Yao; Ying Zhang
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Article
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1999
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Elsevier Science
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English
โ 184 KB
A systematic approach is proposed to obtain the interfacial interatomic potentials. By inverting ab initio adhesive energy curves for the metal-MgO ceramic interfaces, We derive interfacial potentials between Ag and O 2y , Ag and Mg 2q , Al and O 2y , Al and Mg 2q . The interfacial potentials, obtai