Combining a linear muffin-tin orbital method, which can be used to calculate the total energy and pressure of solids in a self-consistent manner, with a generalized elastic energy equation, a non-parameter perturbatio...Combining a linear muffin-tin orbital method, which can be used to calculate the total energy and pressure of solids in a self-consistent manner, with a generalized elastic energy equation, a non-parameter perturbation method has been proposed to compute the elastic constant for cubic metals. The pressure dependence of the shear modulus and bulk modulus forNa and K was calculated. It was found that the computed results agree well with experiments.展开更多
基金Supported by the Science and Technology FounJation of the China Academy of Engineering Physics under Contract No.20000104-444.
文摘Combining a linear muffin-tin orbital method, which can be used to calculate the total energy and pressure of solids in a self-consistent manner, with a generalized elastic energy equation, a non-parameter perturbation method has been proposed to compute the elastic constant for cubic metals. The pressure dependence of the shear modulus and bulk modulus forNa and K was calculated. It was found that the computed results agree well with experiments.