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由于固体中多原子相互作用势能函数的建立和原子状态构造原则的提出,Pauling的金属价键理论已发展到一个定量的精确化的水平.本文的主要目的是应用这个新势能函数和原子状态构造原则系统地对金属Mo的电子结构和物理性质进行分析.随后计算了金属Mo的势能曲线、结合能、晶格常数、体弹性模量、杨氏模量以及线热膨胀系数随温度的变化.这些性质的理论值与实验值均符合很好.
Pauling’s theory of metal valence bond has been developed to a level of quantitative precision due to the establishment of the potential energy function of polyatomic interaction in solid and the principle of atomic state formation.The main purpose of this paper is to apply this new potential energy function and atomic state structure Principle, the electronic structure and physical properties of Mo are systematically analyzed, and then the potential energy curves, the binding energies, lattice constants, bulk modulus, Young’s modulus and linear thermal expansion coefficients of metal Mo with temperature are calculated. The theoretical and experimental values are in good agreement with each other.