Interstitial solution enthalpies derived from first-principles : knowledge discovery using high-throughput databases / Ugur Aydin ; Gutachter: Prof. Dr. rer. nat. Wolf Gero Schmidt, Prof. Dr. rer. nat. Jörg Neugebauer. Paderborn, 2016
Inhalt
- Introduction
- High-Throughput in Materials Science
- Theoretical Background
- From the many-body problem to Density Functional Theory
- Solubility of interstitial elements
- Ab initio description of the solution enthalpy
- Zero point energy: Einstein method and dynamical matrix
- Semi-empirical models for interstitial solubilities
- Bravais-Pearson correlation coefficient
- Factor Analysis
- The workbench
- Results I: Study of chemical trends
- Study of host materials
- Comparison of hydrides, borides, carbides, and nitrides
- Study of hydrogen in 4th row elements
- Comparison of solution enthalpies with experiments
- Solution enthalpy as a function of the lattice constant
- Hard spheres model
- Separation of strain and chemical effects
- Zero point vibrations
- Chemical shift of H
- Comparison with semi-empirical models
- Hydrogen solution enthalpy in 5th and 6th row elements
- Study of interstitial elements in transition metals
- Results II: Knowledge Discovery in Databases
- Correlations between solution enthalpies of interstitial elements
- Linear dependence between solution enthalpies
- Chemical vs elastic effect on the interstitial elements
- Sharpening chemical trends
- Factor analysis of the solution enthalpies
- Determination of the number of factors k
- Factor analysis for NM fcc structure
- Search for the best H predicting equation and corresponding bulk parameters
- FA for physical bulk properties
- Results for the combinatoric search
- Conclusions from the combinatoric search
- Master curve for interstitial solubility
- Summary and Outlook
- Correlation of Griessen's predictive equation
- Study of interstitial elements
- Hydrogen solution enthalpy vs lattice constant
- Derivative of hydrogen solution enthalpy
- Interstitial solution enthalpies vs lattice constant
- Boron solution enthalpy vs lattice constant
- Carbon solution enthalpy vs lattice constant
- Nitrogen solution enthalpy vs lattice constant
- Oxygen solution enthalpy vs lattice constant
- Fluorine solution enthalpy vs lattice constant
- Helium solution enthalpy vs lattice constant
- Neon solution enthalpy vs lattice constant
- Charge density differences of interstitial elements
- Factor Analysis
- Solution enthalpy matrix
- Standardized solution enthalpy matrix
- Factor Analysis of H for interstitial elements H, B, C, N, O, F, He, Ne
- Results/Tables for the combinatoric search
- Bibliography