Atoms‐to‐Confinuum (AtC) user package for LAMMPS

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11

2Ddiffusionproblem

Exampleofusingatc‐thermal

• Platewith

embeddedMD

region(~33,000

atoms)

• IniMalizedto

temperaturefield

withgaussian

profile

• AdiabaMc

boundary

condiMonsat

edges

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10 Two‐Temperaturecouplingusingatc Explicit representation of phonons by MD Electron effects solved for on overlaid mesh Energy exchange handled though thermostats as in the thermal-only problem

11 2Ddiffusionproblem Exampleofusingatc‐thermal • Platewith embeddedMD region(~33,000 atoms) • IniMalizedto temperaturefield withgaussian profile • AdiabaMc boundary condiMonsat edges

Page 1 and 2: Atoms‐to‐Con)nuum(AtC)userpacka
Page 3 and 4: 3 fixatc fix ID groupID atc type pa
Page 5 and 6: 5 Hardyon‐the‐flypost‐process
Page 7 and 8: 7 Commonfix_modifycommandsforatc‐
Page 9: 9 Thermalcouplingusingatc • Coupl
Page 13: 13 Futurework:otherphysicalmodels

Atoms‐to‐Confinuum (AtC) user package for LAMMPS

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