Many industries have developed new materials as substitutes for lead in solid lubricants. For example, lead bronze, a Cu-Pb alloy that has been used for slide bearings, has been replaced by a Cu alloy containing sulfide. The development of Pb-free Cu alloys has received considerable attention recently. Pb and sulfide are types of solid lubricants; in particular, MoS2 (molybdenum disulfide) is a popular sulfide lubricant. This study focuses on a material that contains Cu2S. The properties of Cu2S as a solid lubricant are unknown. First principles (FP) and molecular dynamics (MD) are used to clarify the lubrication mechanism of Cu2S. The atomiclevel stable structure of Cu2S is evaluated by FP under specific sliding conditions. The Cu2S lubrication mechanism is clarified by MD using the FP results for the interatomic potential functions. It is clarified that there is a specific slip system and the Cu-S bonds that exists above and below the layers of the slip system are very strong.