485 citations · 619 across the 6 of their papers we have counts for
6 papers
Metashooting: A Novel Tool for Free Energy Reconstruction from Polymorphic Phase Transition Mechanisms
Samuel Alexander Jobbins, Salah Eddine Boulfelfel, Stefano Leoni
We introduce a novel scheme for the mechanistic investigation of solid-solid phase transitions, which we dub \textit{metashooting}. Combining transition path sampling molecular dyn…
Mechanism of the fcc-hcp Phase Transformation in Solid Ar
Bingxi Li, Guangrui Qian, Artem R. Oganov +2
We present an atomistic description of the {\it fcc}--to--{\it hcp} transformation mechanism in solid argon (Ar) obtained from transition path sampling molecular dynamics simulatio…
Unexpected stable stoichiometries of sodium chlorides
Weiwei Zhang, Artem R. Oganov, Alexander F. Goncharov +7
Sodium chloride (NaCl), or rocksalt, is well characterized at ambient pressure. Due to the large electronegativity difference between Na and Cl atoms, it has highly ionic chemical…
Unexpected stable stoichiometries of sodium chlorides
Weiwei Zhang, Artem R. Oganov, Alexander F. Goncharov +5
At ambient pressure, sodium, chlorine, and their only known compound NaCl, have well-understood crystal structures and chemical bonding. Sodium is a nearly-free-electron metal with…
Understanding the nature of "superhard graphite"
Salah Eddine Boulfelfel, Artem R. Oganov, Stefano Leoni
Numerous experiments showed that on cold compression graphite transforms into a new superhard and transparent allotrope. Several structures with different topologies have been prop…
Size and Time Rescaling at the Paraelectric to Ferroelectric Phase Transition in BaTiO
Marek Pasciak, Salah Eddine Boulfelfel, Stefano Leoni
We describe length and time rescaling across the paraelectric to ferroelectric phase transition in BaTiO. Small ferroelectric clusters are unable to grow in the paraelectric ph…