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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
Automatized experiments
Computational approach
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
Concepts
Implementation
Tools of the workbench
Results I: Study of chemical trends
Study of host materials
Self-consistent parameter optimization
Chemical trends for 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
Hydrogen solution enthalpy in ground state structure
Study of interstitial elements in transition metals
Chemical potential of the interstitial elements
Interstitial solution enthalpy in NM fcc structure - d-band trend
Interstitial H vs B0 and EF-s
Electronic effects and charge density differences
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
CDD of Interstitial elements in early TMs
CDD of Interstitial elements in half-filled TMs
CDD of Interstitial elements in late TMs
CDD of H in all TMs
Factor Analysis
Solution enthalpy matrix
Standardized solution enthalpy matrix
Factor Analysis of H for interstitial elements H, B, C, N, O, F, He, Ne
Determination of the number of factors k
Results/Tables for the combinatoric search
Bibliography
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