Au-Cu系金属间化合物价电子结构和晶体结合能计算.PDFVIP

20 4 2010 4 Vol.20 No.4 The Chinese Journal of Nonferrous Metals Apr. 2010 1004-0609(2010)04-0743-06 Au-Cu (() 257061) Au-Cu Au3CuAuCuAuCu3 AuAu Au Au AuCu 10.728 610.038 10.163 0 kJ/mol401.25363.64 381.02 kJ/mol EET 3 Au3Cu Au-Cu O641.1 A Calculation of valence electron structures and cohesive energies of intermetallic compounds in Au-Cu system JIANG Shu-ying, LI Shi-chun (School of Electromechanical Engineering, China University of Petroleum (Huadong), Dongying 257061, China) Abstract: The valence electron structures and cohesive energies of Au-Cu system intermetallic compounds were calculated based on the empirical electron theory of solids and molecules (EET). The results show that the strongest bonds of Au Cu, AuCu and AuCu are AuAu bond, Au Au bond and AuCu bond, respectively, the energies of 3 3 the strongest bonds are 10.728 6, 10.038 and 10.163 0 kJ/mol, respectively, and the theoretical cohesive energies are 401.25, 363.64 and 381.02 kJ/mol, respectively. The cohesive energy values calculated with EET theory are roughly consistent with those calculated by characteristic crystal theory. Among the three compounds, Au3Cu has the strongest bond energy and the biggest cohesive energy, therefore its stability is the best. Key words: Au-Cu system; intermetallic compound; empirical electron theory; valence electron structure; cohesive energy 1978