(中南大學(xué) 材料科學(xué)與工程學(xué)院, 長沙 410083)
摘 要: 由純金屬單原子理論（OA）確定了面心立方結(jié)構(gòu)(FCC)貴金屬Cu、Ag、Au的電子結(jié)構(gòu)依次為［Ar］(3dn)5.58(3dc)4.21(4sc)0.23(4sf)0.98、 Kr］(4dn)4.87(4dc)4.56(5sc)0.66(5sf)0.91、Xe］(5dn)4.20(5dc)4.90(6sc)1.57(6sf)0.33, 并確定了Cu、Ag、Au的密排六方結(jié)構(gòu)(HCP)和體心立方結(jié)構(gòu)(BCC)兩種初態(tài)特征晶體和初態(tài)液體的電子結(jié)構(gòu)。 根據(jù)自然態(tài)的電子結(jié)構(gòu)定性解釋了熔點(diǎn)、 拉伸強(qiáng)度、 維氏硬度、 體彈性模量、電導(dǎo)和熱導(dǎo)率物理性質(zhì)差異與電子結(jié)構(gòu)的關(guān)系, 定量計(jì)算了晶格常數(shù)、 結(jié)合能、 勢能曲線及線熱膨脹系數(shù)隨溫度的變化。根據(jù)非自然態(tài)的電子結(jié)構(gòu), 定性解釋了晶體結(jié)構(gòu)BCC和HCP的關(guān)系。
關(guān)鍵字: Cu, Ag, Au； 電子結(jié)構(gòu)； 晶體結(jié)構(gòu)； 晶格常數(shù)； 結(jié)合能； 物理性質(zhì)
of Cu, Ag and Au
LI Xiao-bo, NIE Yao-zhuang, LIU Rui-feng
（School of Materials Science and Engineering,
Central South University, Changsha 410083, China）
Abstract: With the application of the One-Atom (OA) theory, the electronic structures of pure Cu, Ag and Au with FCC structure were determined, respectively. The electronic structures of these metals with HCP and BCC structure and LIQUID state were also determined. According to the electronic structure in natural state, the relationships between the differences of physical properties of Cu, Ag and Au and their electronic structures were explained qualitatively, and the lattice constants, cohesive energies, potential curves and the temperature dependence of linear thermal expansion coefficient of FCC-Cu, Ag and Au were calculated quantitatively as well. According to the electronic structure in unnatural state of HCP and BCC phases, the relationship between the electronic structure and crystalline structure was explained qualitatively.
Key words: Cu, Ag, Au; electronic structure; crystalline structure; lattice constant; cohesive energy; physical properties
