Research Article
Molecular Dynamics Study on Lubrication Mechanism in Crystalline Structure between Copper and Sulfur
Table 2
Calculation condition for structural optimization of Cu2S crystal.
| Exchange correlation potential | — | PBE-GGA | Energy to separate core from valence states | Ry | −6.0 | Energy convergence criteria | Ry | 0.0001 |
| Change of ratio |
| Rate of change | % | +4+10 | Increment of rate (for ) | % | +2 |
| Volume change |
| Rate of change | % | −2+6 | Increment of rate (for ) | % | +1 |
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Energy unit: 1 Ry = J = 13.60 eV.
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