CAJ | 학술논문

采用基于第一原理的从头算分子动力学和Kubo-GreenWood公式计算了不同密度和温度下金属流体K的电导率.发现随密度的增加,金属流体K的电导率先增加后减小,并且在0.75ρ0（ρ0为通常条件下的固体K的密度）密度处形成一个电导率最大值.通过分析流体K的电子结构,对其电导率随密度变化呈现不同趋势的原因进行了探讨.
채용기우제일원리적종두산분자동역학화Kubo-GreenWood공식계산료불동밀도화온도하금속류체K적전도솔.발현수밀도적증가,금속류체K적전도솔선증가후감소,병차재0.75ρ0（ρ0위통상조건하적고체K적밀도）밀도처형성일개전도솔최대치.통과분석류체K적전자결구,대기전도솔수밀도변화정현불동추세적원인진행료탐토.
By means of ab-initio molecular dynamics and the Kubo-GreenWood formula,we investigate extensively the electrical conductivity of fluid potassium at different density and temperature.Our results show that the electrical conductivity of fluid potassium first increases,then decreases,gets a maximum value at the density about 0.75ρ0（ρ0 is the normal solid density） with increasing density.Based on information about the electronic changes of fluid potassium along the expansion or compression,we can give a description of the electrical conductivity from the nonmetallic expanded fluid to metal fluid with increasing density.