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First Principles Study of Al-Li Intermetallic Compounds
Hai-li Yu, Xiao-hui Duan*, Yong-jun Ma, Min Zeng
State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang 621010, China
Abstract:
The structural properties, heats of formation, elastic properties, and electronic structures of four compositions of binary Al-Li intermetallics, Al3Li, AlLi, Al2Li3, and Al4Li9, are ana-lyzed in detail by using density functional theory. The calculated formation heats indicate a strong chemical interaction between Al and Li for all the Al-Li intermetallics. In partic-ular, in the Li-rich Al-Li compounds, the thermodynamic stability of intermetallics linearly decreases with increasing concentration of Li. According to the computational single crystal elastic constants, all the four Al-Li intermetallic compounds considered here are mechani-cally stable. The polycrystalline elastic modulus and Poisson's ratio have been deduced by using Voigt, Reuss, and Hill approximations, and the calculated ratios of bulk modulus to shear modulus indicate that the four compositions of binary Al-Li intermetallics are brittle materials. With the increase of Li concentration, the bulk modulus of Al-Li intermetallics decreases in a linear manner.
Key words:  First principles, Al-Li intermetallic compound, Mechanical property, Forma-tion heat, Elastic properties
FundProject:
第一原理研究铝锂金属间化合物
于海利, 段晓惠*, 马拥军, 曾敏
四川省非金属复合与功能材料重点实验室-省部共建国家重点实验室培育基地, 西南科技大学, 绵阳 621010
摘要:
运用密度泛函理论系统地研究了二元铝锂金属间化合物Al3Li、AlLi、Al2Li3和Al4Li9的结构、形成热、弹性和电子结构.通过计算四种金属间化合物的形成热,证明了金属间化合物中铝和锂之间具有强烈的化学作用. 在富锂金属间化合物中,随着锂的含量的增加,金属间化合物热力学稳定性呈线性减弱. 计算金属间化合物的单晶弹性常数可以得出四种金属间化合物都是机械稳定的. 运用Voigt-Reuss-Hil
关键词:  第一性原理,铝锂金属间化合物,机械性能,形成热,弹性
DOI:10.1088/1674-0068/25/06/659-665
分类号: