Density-functional study of the thermodynamic properties and the pressure-temperature phase diagram of Ti

Keyphrases

• Thermodynamic Properties 100%
• Debye Model 100%
• Total Energy 100%
• Pressure-temperature Phase Diagram 100%
• Density Functional Study 100%
• Gibbs Free Energy 66%
• Electronic Contribution 66%
• Heat Capacity 33%
• Low Temperature 33%
• Helmholtz Energy 33%
• Transition Temperature 33%
• Phase Transformation 33%
• Ambient Pressure 33%
• Electronic Density of States 33%
• Phonons 33%
• Experimental Values 33%
• Coefficient of Thermal Expansion 33%
• Phonon Spectrum 33%
• Supercell Approach 33%
• All-electron 33%
• Free Energy 33%
• State Model 33%
• Bulk Modulus 33%
• Quasi-harmonic Approximation 33%
• Phonon Density of States 33%
• Vibrational Energy 33%
• Projector Augmented Wave Method 33%
• Triple Point 33%
• Zero-point Energy 33%
• Transformation Condition 33%
• First-principles Phonons 33%
• Transition Pressure 33%

Chemistry

• Density Functional Theory 100%
• Phase Diagrams 100%
• Gibbs Free Energy 100%
• Phonon 66%
• Enthalpy 66%
• First Principle 33%
• Density of State 33%
• Phonon Density of State 33%
• Heat Capacity 33%
• Triple Point 33%
• Thermal Expansion Coefficient 33%
• Bulk Modulus 33%
• Vibrational Energy 33%

Material Science

• Density 100%
• Elastic Moduli 33%
• Thermal Expansion 33%