Publication | Open Access
Structural phase transition and bonding properties of high-pressure polymeric CaN<sub>3</sub>
16
Citations
61
References
2018
Year
EngineeringMechanical EngineeringChemistryPolymersLinear Chain CompoundPolymer MaterialPolymer PhysicLow PressureBiophysicsPolymer ChemistryMaterials ScienceChemical ThermodynamicsPhysicsStructural Phase TransitionPhysical ChemistryQuantum ChemistryMolecular ChemistryPolymer AnalysisCrystallographyNovel PhaseNatural SciencesPolymer SciencePolymer PropertyPolymer ModelingFirst TimeIon Structure
Two new monoclinic <italic>P</italic>1̄-CaN<sub>3</sub> and <italic>C</italic>2/<italic>m</italic>-CaN<sub>3</sub> are predicted to become energetically stable under low pressure. For the first time, we identify one novel phase featuring charged “N<sub>6</sub>” chain in the <italic>P</italic>1̄-CaN<sub>3</sub> structure.
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