结合纯金属单原子(OA)理论和Debye-Grüneisen模型研究了SGTE 纯单质数据库中面心立方和亚稳液相Au的原子状态、原子势能、原子动能、原子体积、体弹性模量和热膨胀系数等物理性质随温度的变化关系, 结果表明: 电子结构计算结果与第一原理方法一致;原子的单键半径随温度升高而增大;原子动能随温度升高明显增大, 并且其速率是原子势能的4倍多;体弹性模量随温度升高而缓慢下降;线热膨胀系数随温度的变化规律与实验值吻合较好. 固体向液相转变时, 共价d电子减少27.4%, 共价s电子增加152%, 自由s电子减小88.5%, 非键电子数目增加近23%, 使得原子的配位方向性减弱, 自由度增大;电子结构的转变是导致原子单键半径增大和体积增加及其他物理性质发生改变的根本原因.
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