欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
采用基于密度泛函理论的第一性原理平面波赝势法,计算研究了Au-Sn二元系金属间化合物的生成焓、结合能、电子结构、弹性性质和结构稳定性.计算结果表明：Au5Sn合金的生成焓最小,说明Au5Sn较容易生成,但Au5Sn在热力学和力学上是不稳定的;AuSn2和AuSn4的键合作用较强,弹性模量、剪切模量均大于AuSn和Au5Sn;从电子结构的角度,AuSn2和AuSn4的成键主要来自于Au原子d轨道与Sn原子p轨道的杂化;而AuSn以Sn—Sn键的相互作用为主,Au5Sn相中Au的占比较大,导致Au—Au共价键发挥作用,抑制了Sn导带p电子的成键.
英文摘要：
A first-principles plane-wave pseudopotential method based on the density functional theory is used to investigate the energies, electronic structures, and elastic properties of intermetallic compounds of Au-Sn system. The enthalpies of formation, the cohesive en- ergies, and elastic constants of these compounds are estimated from the electronic structure calculations, and their structural stabilities are also analyzed. The results show that the Au5 Sn compound is unstable with respect to other compounds, and the bonding effects of AuSn2 and AuSn4 are stronger than those of AuSn and Au5 Sn, for there are the strong hybridizations between Au and Sn atoms in AuSn2 and AuSn4 compounds. The main bonding effect of AuSn is Sn—Sn bonding interaction, and due to the Au content being maximal in Au5 Sn the bonding of p electrons in Sn conduction band is suppressed by the covalent bonding of Au—Au.
同期刊论文项目
同项目期刊论文
Study of the Material Transfer Characteristics and Surface Morphology Due to Arc Erosion of PtIr Con
Liquid phase separation in immiscible Ag–Ni–Nb alloy and formation of crystalline/amorphous composit
Experiment and finite element method analysis mass erosion and transfer of Ag/La2NiO4 based Electric
Aqueous Solution Preparation of Ruthenium Nanoparticles Using Ammonium Formate as the Reducing Agent
期刊信息
位置：