ProgramMaster Logo
Conference Tools for 2018 TMS Annual Meeting & Exhibition
Login
Register as a New User
Help
Submit An Abstract
Propose A Symposium
Presenter/Author Tools
Organizer/Editor Tools
About this Abstract
Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Hume-Rothery Award Symposium: Computational Thermodynamics and Its Implications to Kinetics, Properties, and Materials Design
Presentation Title Accurate Energetics beyond the Semilocal Density Functional Theory: Focusing on Transition Metal Disulfides and Cu2ZnSnS4-related Sulfides
Author(s) Shun-Li Shang, Yi Wang, Tim Anderson, Zi-Kui Liu
On-Site Speaker (Planned) Shun-Li Shang
Abstract Scope Calculated thermodynamic properties such as enthalpy of formation are roughly 20% higher than experimental data in terms of the semilocal first-principles calculations using e.g. the generalized gradient approximations (GGA). Taking sulfides for example, we indicate that one of the effective ways to improve the predicted thermodynamic properties is beyond the semilocal first-principles calculations using such as the hybrid exchange-correlation functional of HSE06. The present work examines enthalpy of formation for various sulfides, including the transition metal disulfides (TiS2, VS2, MoS2, and WS2, etc) and Cu2ZnSnS4-related sulfides. In particular, the present work indicates that one of the debated secondary phases Cu2ZnSn3S8 is possible appeared at high temperatures due to vibrational entropy (predicted by phonon calculations). The appearance of Cu2ZnSn3S8 is deleterious to solar cell efficiency. With doping Se, Cu2ZnSn3(S,Se)8 becomes unstable based on accurate first-principles calculations, and this finding is in line with the increased solar cell efficiency in Cu2ZnSn(S,Se)4.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Study of (Ti-6Al-4V)-hydrogen Phase Diagram and its Application in Engineering Microstructures of Ti Alloys
Accurate Energetics beyond the Semilocal Density Functional Theory: Focusing on Transition Metal Disulfides and Cu2ZnSnS4-related Sulfides
Alloy Design as the Solution to a Continuous Constraint Satisfaction Problem
Anharmonic Phonons in Cuprite
Automated Solute Diffusivity from First Principles
Automating First-principles Calculations of Point Defects
Calphad in FCC High Entropy Alloys: From Binary Alloys to Multi-principal-component Alloys Zhijun Wang C T Liu
CALPHAD, Are We There Yet?
Challenges to Predictive Kinetics in Complex Dislocation Energy Landscapes
Computational Design of High Entropy Alloys: CALPHAD and Atomistic Simulation
Computational Thermodynamics in the Y-Si-C-H-O System
Computational Thermodynamics of Materials and its Applications
Computational Thermodynamics: Humans and Machines
Density Functional Theory Applied to Alloy Phase Stability and Transformations – Is it Worth it?
Diffusion Coefficients of Alloying Elements in Dilute Mg Alloys from First-principles: A Comparative Study of 8-frequency Model, 13-frequency Model, and Kinetic Monte Carlo
Diffusion Kinetics in Complex Systems – the Materials-genome Approach
Exploration of Large Ab Initio Data Spaces to Design Structural Materials with Superior Mechanical Properties
First-principles Calculation of Self-diffusion of Oxygen in Zirconia
High-throughput CALPHAD and its Applications in Materials Design
Mass and Heat Diffusion and Thermotransport in Liquid Alloys
Materials Genomics: From CALPHAD to Flight
Mixed-space Approach to Phonons for Polar Materials and its Connection with the Calculations of Seebeck Coefficient
Rapid and Systematic Data Collection for Computational Thermodynamics and Kinetics
Scattering Study of Phonon Confinement in Group IV Materials
Semi-automated CALPHAD Modeling of Alloy Systems
Serving up CALPHAD Data to Build Better Databases and Design New Materials
Software Tools for High-throughput CALPHAD from First-principles Data
Solute-induced Solid-solution Softening and Hardening in BCC Tungsten
Strengthening Mg by Self-dispersed Nano-lamellar Faults
The Application of Computational Thermodynamics to Design Reactive-element Doped High-temperature Alloys: Hf Additions to NiCrAl
The Application of Computational Thermodynamics to the Cathode-electrolyte in Solid Oxide Fuel Cells
The Future of Aerospace Applications of Additive Manufacturing: Opportunities, Optimization and Modeling
Thermodynamic and Kinetic Modeling of Solidification and Precipitation Microstructure in Magnesium Alloys
Thermodynamic Calculation of Aqueous Phase Diagrams
Thermodynamic Modeling of the History of 3.45-billion-year-old Meteorites
Thermodynamic Theory of Mechanical Destrain
Thermodynamics of Metal Hydroxide Vapors: Leveraging Theory and Experiment
Thermodynamics of Some Liquid Alkali Metals
Vibrational Entropy Effects on the Phase Diagrams of Nanostructured Thermoelectrics

Questions about ProgramMaster? Contact programming@programmaster.org