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Response to Comment on "Insulator-metal transition in dense fluid deuterium".

Peter M CelliersMarius MillotStephanie BrygooR Stewart McWilliamsDayne E FratanduonoJames R RyggAlexander F GoncharovPaul LoubeyreJon H EggertJ Luc PetersonNathan B MeezanSebastien Le PapeGilbert W CollinsRaymond JeanlozRussell J Hemley
Published in: Science (New York, N.Y.) (2019)
In their comment, Desjarlais et al claim that a small temperature drop occurs after isentropic compression of fluid deuterium through the first-order insulator-metal transition. We show that their calculations do not correspond to the experimental thermodynamic path, and that thermodynamic integrations with parameters from first-principles calculations produce results in agreement with our original estimate of the temperature drop.
Keyphrases
  • density functional theory
  • molecular dynamics
  • molecular dynamics simulations
  • monte carlo
  • aqueous solution