Theory and simulation in physics for materials applications: cutting-edge techniques in theoretical and computational materials science
Development of Advanced Simulation Methods: The Predictive Power -- Making Computer Materials Real: The Predictive Power of First-Principles Molecular Dynamics -- Assessing The Versatility of Molecular Modelling as a Strategy for Predicting Gas Adsorption Properties of Chalcogels -- Modelling Electr...
Gespeichert in:
| Weitere Verfasser: | , , |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Cham
Springer
[2020]
|
| Schriftenreihe: | Springer series in materials science
volume 296 |
| Schlagworte: | |
| Zusammenfassung: | Development of Advanced Simulation Methods: The Predictive Power -- Making Computer Materials Real: The Predictive Power of First-Principles Molecular Dynamics -- Assessing The Versatility of Molecular Modelling as a Strategy for Predicting Gas Adsorption Properties of Chalcogels -- Modelling Electrochemical Processes and Defects in Semiconductor Materials Through Constant Fermi Level Ab Initio Molecular Dynamics -- Controlling the Complexity of First Principles Simulations of Materials via Large Scale Wavelet-Based Density Functional Theory -- Elastic Properties of Materials -- Amorphous Sn-Ti Oxides: New Insights from Self-Consistent Hybrid Functional Calculations -- Recent Advances in Molecular Dynamics and Monte Carlo Simulations of Transport Properties of Materials -- Diffusion Kinetics and Binary Liquid Alloys with Demixing Tendency: Case Study on Cu-Ag Melts -- Kinetic and Thermodynamic Contributions into Interdiffusion in Ni-Zr Melts Assessed by Atomistic Simulations -- Advanced Monte Carlo Simulations for Ion Channeling Analysis of Defects In Crystals -- Recent Progress in Electronic Transport and Device Simulation, Optical Properties -- Electronic and Optical Properties of Polypyrrole as Toxic Gas Sensor -- Bandstructure Engineering in Half-Heuslers to Improve their Thermoelectric Power Factor -- Modelling the Coulomb Blockade Effect in the Metal-Insulator-Semiconductor Tunnel Diode -- Surfaces, Interfaces in Low-Dimensional Systems -- Investigation of Electronic Properties in Graphene - Hexagonal Boron Nitride Nanoflakes by Machine Learning Techniques -- Hydrogen in Silicon: Evidence of Multiple Independent States -- Rational Design of Biointerfaces: A Computational Approach This book provides a unique and comprehensive overview of the latest advances, challenges and accomplishments in the rapidly growing field of theoretical and computational materials science. Today, an increasing number of industrial communities rely more and more on advanced atomic-scale methods to obtain reliable predictions of materials properties, complement qualitative experimental analyses and circumvent experimental difficulties. The book examines some of the latest and most advanced simulation techniques currently available, as well as up-to-date theoretical approaches adopted by a selected panel of twelve international research teams. It covers a wide range of novel and advanced materials, exploring their structural, elastic, optical, mass and electronic transport properties. The cutting-edge techniques presented appeal to physicists, applied mathematicians and engineers interested in advanced simulation methods in materials science. The book can also be used as additional literature for undergraduate and postgraduate students with majors in physics, chemistry, applied mathematics and engineering |
| Beschreibung: | xvii, 286 Seiten Illustrationen 25 cm |
| ISBN: | 9783030377892 |
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| illustrated | Illustrated |
| index_date | 2024-07-03T16:46:23Z |
| indexdate | 2024-07-10T09:05:05Z |
| institution | BVB |
| isbn | 9783030377892 |
| language | English |
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| physical | xvii, 286 Seiten Illustrationen 25 cm |
| publishDate | 2020 |
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| publisher | Springer |
| record_format | marc |
| series | Springer series in materials science |
| series2 | Springer series in materials science |
| spelling | Theory and simulation in physics for materials applications cutting-edge techniques in theoretical and computational materials science Elena V. Levchenko, Yannick J. Dappe, Guido Ori, editors Cham Springer [2020] xvii, 286 Seiten Illustrationen 25 cm txt rdacontent n rdamedia nc rdacarrier Springer series in materials science volume 296 Development of Advanced Simulation Methods: The Predictive Power -- Making Computer Materials Real: The Predictive Power of First-Principles Molecular Dynamics -- Assessing The Versatility of Molecular Modelling as a Strategy for Predicting Gas Adsorption Properties of Chalcogels -- Modelling Electrochemical Processes and Defects in Semiconductor Materials Through Constant Fermi Level Ab Initio Molecular Dynamics -- Controlling the Complexity of First Principles Simulations of Materials via Large Scale Wavelet-Based Density Functional Theory -- Elastic Properties of Materials -- Amorphous Sn-Ti Oxides: New Insights from Self-Consistent Hybrid Functional Calculations -- Recent Advances in Molecular Dynamics and Monte Carlo Simulations of Transport Properties of Materials -- Diffusion Kinetics and Binary Liquid Alloys with Demixing Tendency: Case Study on Cu-Ag Melts -- Kinetic and Thermodynamic Contributions into Interdiffusion in Ni-Zr Melts Assessed by Atomistic Simulations -- Advanced Monte Carlo Simulations for Ion Channeling Analysis of Defects In Crystals -- Recent Progress in Electronic Transport and Device Simulation, Optical Properties -- Electronic and Optical Properties of Polypyrrole as Toxic Gas Sensor -- Bandstructure Engineering in Half-Heuslers to Improve their Thermoelectric Power Factor -- Modelling the Coulomb Blockade Effect in the Metal-Insulator-Semiconductor Tunnel Diode -- Surfaces, Interfaces in Low-Dimensional Systems -- Investigation of Electronic Properties in Graphene - Hexagonal Boron Nitride Nanoflakes by Machine Learning Techniques -- Hydrogen in Silicon: Evidence of Multiple Independent States -- Rational Design of Biointerfaces: A Computational Approach This book provides a unique and comprehensive overview of the latest advances, challenges and accomplishments in the rapidly growing field of theoretical and computational materials science. Today, an increasing number of industrial communities rely more and more on advanced atomic-scale methods to obtain reliable predictions of materials properties, complement qualitative experimental analyses and circumvent experimental difficulties. The book examines some of the latest and most advanced simulation techniques currently available, as well as up-to-date theoretical approaches adopted by a selected panel of twelve international research teams. It covers a wide range of novel and advanced materials, exploring their structural, elastic, optical, mass and electronic transport properties. The cutting-edge techniques presented appeal to physicists, applied mathematicians and engineers interested in advanced simulation methods in materials science. The book can also be used as additional literature for undergraduate and postgraduate students with majors in physics, chemistry, applied mathematics and engineering Funktionswerkstoff (DE-588)4841224-7 gnd rswk-swf Computerphysik (DE-588)4273564-6 gnd rswk-swf Optical materials Electronic materials Mathematical physics Chemistry, Physical and theoretical Condensed matter Nanotechnology Computerphysik (DE-588)4273564-6 s DE-604 Funktionswerkstoff (DE-588)4841224-7 s Levchenko, Elena V. edt Dappe, Yannick J. edt Ori, Guido edt Erscheint auch als Online-Ausgabe 978-3-030-37790-8 Springer series in materials science volume 296 (DE-604)BV000683335 volume 296 |
| spellingShingle | Theory and simulation in physics for materials applications cutting-edge techniques in theoretical and computational materials science Springer series in materials science Funktionswerkstoff (DE-588)4841224-7 gnd Computerphysik (DE-588)4273564-6 gnd |
| subject_GND | (DE-588)4841224-7 (DE-588)4273564-6 |
| title | Theory and simulation in physics for materials applications cutting-edge techniques in theoretical and computational materials science |
| title_auth | Theory and simulation in physics for materials applications cutting-edge techniques in theoretical and computational materials science |
| title_exact_search | Theory and simulation in physics for materials applications cutting-edge techniques in theoretical and computational materials science |
| title_exact_search_txtP | Theory and simulation in physics for materials applications cutting-edge techniques in theoretical and computational materials science |
| title_full | Theory and simulation in physics for materials applications cutting-edge techniques in theoretical and computational materials science Elena V. Levchenko, Yannick J. Dappe, Guido Ori, editors |
| title_fullStr | Theory and simulation in physics for materials applications cutting-edge techniques in theoretical and computational materials science Elena V. Levchenko, Yannick J. Dappe, Guido Ori, editors |
| title_full_unstemmed | Theory and simulation in physics for materials applications cutting-edge techniques in theoretical and computational materials science Elena V. Levchenko, Yannick J. Dappe, Guido Ori, editors |
| title_short | Theory and simulation in physics for materials applications |
| title_sort | theory and simulation in physics for materials applications cutting edge techniques in theoretical and computational materials science |
| title_sub | cutting-edge techniques in theoretical and computational materials science |
| topic | Funktionswerkstoff (DE-588)4841224-7 gnd Computerphysik (DE-588)4273564-6 gnd |
| topic_facet | Funktionswerkstoff Computerphysik |
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