Fig. 3: Theoretical models for the formation of PC and SC AS metal films based on molecular dynamics (MD) simulations during the MS process. | Nature Communications

Fig. 3: Theoretical models for the formation of PC and SC AS metal films based on molecular dynamics (MD) simulations during the MS process.

From: Atomic sawtooth-like metal films for vdW-layered single-crystal growth

Fig. 3

a Schematic of two different models: (i) the formation of two different metal grains (A’-index metal and B-index metal) and (ii) development of SC metal (A’-index metal) film formed on a PC W surface (A-index and B-index). The total energy for each model is given by E1 = AAγe + ABγe + AGBγGB and E2 = AAγe + ABγne. The energy difference between the models is ΔE = E1 – E2 = AGBγGB–AB(γne–γe). A and γ denote the area and interface energy of each index and grain boundary, respectively. Depiction of the solidification process from states I to V for (b), a thin Cu film (i, ΔE < 0) and (c), a thick Cu film (ii, ΔE > 0) on W(255) and W(001) surfaces.

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