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Volumn 130, Issue 19, 2009, Pages

Structural transformations in carbon under extreme pressure: Beyond diamond

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO METHOD; CUBIC DIAMOND; CUBIC STRUCTURE; EXTREME PRESSURE; KINETIC EFFECT; MECHANICALLY STABLE; METADYNAMICS; PHASE TRANSFORMATION; SIMPLE CUBIC; STRUCTURAL TRANSFORMATION;

EID: 65949101472     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3139060     Document Type: Article
Times cited : (63)

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    • The metadynamics simulations from cubic diamond are performed on supercells with -point sampling and can result in structures having their crystallographic axes tilted from the supercell axes. This results in a shift in the calculated phase transition pressures from that implied by fully converged unit cell calculations with denser k -sampling and therefore can yield an enthalpy drothat in some cases appears to be anomalous as seen in Fig.
    • The metadynamics simulations from cubic diamond are performed on supercells with -point sampling and can result in structures having their crystallographic axes tilted from the supercell axes. This results in a shift in the calculated phase transition pressures from that implied by fully converged unit cell calculations with denser k -sampling and therefore can yield an enthalpy drop that in some cases appears to be anomalous as seen in Fig.


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