Molecular dynamics simulation of wetting behaviors of Li on W surfaces

Molecular Dynamics Study on the Wettability of the Lithium Droplet and Tungsten Surface

“…However, as shown in Figure a, the contact angle does not change much with the temperature at lower temperatures and even has a rising trend. In Figure b, similarly, Sun et al have also simulated the contact angle of Li–W, and the change is very insignificant from the results.…”

“…The MD method is used to calculate the corresponding density from 500 to 1000 K. As shown in Figure S1a, the computed value is slightly lower than that in refs , and , but its trend is almost the same, all decrease with the increase of temperature, and the maximum error is only 3.91%.…”

“…The elementary description of lithium and tungsten can refer to the research work of Sun et al Pair interaction mainly plays a role in short-distance repulsion and long-distance attraction. …”

“…For metals, lithium and tungsten, it mainly contains 11 parameters given in Table 1. 33 Verification of the Element Potential of Lithium and Tungsten. Because tungsten has a higher melting point, the molecular binding energy is more prominent.…”

“…Hsieh et al constructed an Sn−Cu alloy droplet and used it to simulate the wettability on a pure copper surface. 32 Sun et al 33 are among the few researchers that studied the contact angle of alkali metals on other metal surfaces.…”