Thermodynamics of polar materials: beyond the CCE methods
Abstract
Polar materials, including oxides, nitrides and halides, are central to a wide range of technologies, from electronic materials such as semiconductors and photovoltaics, to transparent optical materials and structural materials such a hard and tough nitrides for tool parts, critical for DoD applications. Predicting the formation and thermodynamic stability of such materials involves calculating the formation enthalpy: a much more complex problem than for metallic materials due to the inaccuracies of density functional theory in modeling such systems, as well as the lack of error cancellation due to the differences between electronic structures of the materials and their elemental components. To overcome this problem, wewill develop and implement a correction procedure for the formation enthalpies of polar materials within the AFLOW framework, and use to calculate the thermodynamic properties of polar materialsfor the AFLOW database. The resulting data will be used to predict the formation of polar compounds, and to calculate synthesizability descriptors for the formationof disordered materials such as amorphous glasses and high entropy ceramics.Approved for Public Release
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- May 05, 2021
- Source ID
- N000142112363
Entities
People
- Stefano Curtarolo
Organizations
- Duke University
- Office of Naval Research
- United States Navy