Ab Initio Predictions of Hexagonal Zr(B,C,N) Polymorphs for Coherent Interface Design

Keyphrases

• Interface Design 100%
• Coherent Interface 100%
• Polymorph 100%
• Ab Initio Prediction 100%
• B-C-N 100%
• Interface Model 66%
• Electrical Conductivity 33%
• Mechanical Characteristics 33%
• Low Energy 33%
• Sodium Chloride 33%
• Face-centered Cubic 33%
• Density Functional Calculations 33%
• Semiclassical 33%
• Ground State Energy 33%
• Crystalline Phase 33%
• Transmission Electron Microscopy Images 33%
• Electronic Structure Calculations 33%
• D-band 33%
• Mechanical Parameters 33%
• Experimental Identification 33%
• Nanostructured Materials 33%
• Mechanically Stable 33%
• Banded Structure 33%
• High-resolution Transmission Electron Microscopy (HRTEM) 33%
• Elastic Constants 33%
• Monotonic Increase 33%
• Non-metal 33%
• Hexagonal Phase 33%
• B1 Phase 33%
• Superhard 33%
• Hard Phase 33%
• Nias 33%
• Simulation Dynamics 33%
• Metallic Character 33%
• Lattice Dynamics Calculations 33%
• Boltzmann Transport Calculation 33%
• ZrCN 33%
• Valence Electrons 33%
• Ab Initio Molecular Dynamics Simulation 33%
• Dynamic Lattices 33%
• Dynamically Stable 33%
• Ab-initio Characterization 33%

Material Science

• Density 100%
• Lattice Vibration 100%
• Mechanical Property 100%
• Electrical Conductivity 100%
• Electronic Structure Calculation 100%
• Nanostructured Material 100%
• High-Resolution Transmission Electron Microscopy 100%
• Elasticity 100%
• Crystalline Phase 100%