摘要：In this paper, based on the first principle method, the mechanism of lithium intercalation and deintercalation of P-Cu alloy as anode material of lithium-ion battery was studied. The results followed that the volume expansion coefficient of Li-P-Cu is small, 59.4650% for Li2PCu3 and 61.4071% for Li 2 P 2 Cu, indicating that the introduction of Cu can effectively inhibit the volume expansion of phosphorus. And PCu 3 is superior to P 2 Cu in terms of volume expansion coefficient and lithium intercalation formation energy and good conductivity.
其他摘要：In this paper, based on the first principle method, the mechanism of lithium intercalation and deintercalation of P-Cu alloy as anode material of lithium-ion battery was studied. The results followed that the volume expansion coefficient of Li-P-Cu is small, 59.4650% for Li2PCu3 and 61.4071% for Li 2 P 2 Cu, indicating that the introduction of Cu can effectively inhibit the volume expansion of phosphorus. And PCu 3 is superior to P 2 Cu in terms of volume expansion coefficient and lithium intercalation formation energy and good conductivity.
