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Theory and simulation in physics for...

Levchenko, Elena V.

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Theory and simulation in physics for materials applications = cutting-edge techniques in theoretical and computational materials science /

Record Type:	Electronic resources : Monograph/item
Title/Author:	Theory and simulation in physics for materials applications/ edited by Elena V. Levchenko, Yannick J. Dappe, Guido Ori.
Reminder of title:	cutting-edge techniques in theoretical and computational materials science /
other author:	Levchenko, Elena V.
Published:	Cham :Springer International Publishing : : 2020.,
Description:	xvii, 286 p. :ill., digital ;24 cm.
[NT 15003449]:	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.
Contained By:	Springer eBooks
Subject:	Materials - Simulation methods. -
Online resource:	https://doi.org/10.1007/978-3-030-37790-8
ISBN:	9783030377908

Theory and simulation in physics for materials applications = cutting-edge techniques in theoretical and computational materials science /
Theory and simulation in physics for materials applicationscutting-edge techniques in theoretical and computational materials science /[electronic resource] :edited by Elena V. Levchenko, Yannick J. Dappe, Guido Ori. - Cham :Springer International Publishing :2020. - xvii, 286 p. :ill., digital ;24 cm. - Springer series in materials science,v.2960933-033X ;. - Springer series in materials science ;v.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.

ISBN: 9783030377908

Standard No.: 10.1007/978-3-030-37790-8doiSubjects--Topical Terms:

3448092
Materials
--Simulation methods.

LC Class. No.: TA404.23 / .T446 2020

Dewey Class. No.: 620.11

Theory and simulation in physics for materials applications = cutting-edge techniques in theoretical and computational materials science /
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245 0 0 $a Theory and simulation in physics for materials applications $h [electronic resource] : $b cutting-edge techniques in theoretical and computational materials science / $c edited by Elena V. Levchenko, Yannick J. Dappe, Guido Ori.
260 $a Cham : $b Springer International Publishing : $b Imprint: Springer, $c 2020.
300 $a xvii, 286 p. : $b ill., digital ; $c 24 cm.
490 1 $a Springer series in materials science, $x 0933-033X ; $v v.296
505 0 $a 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.
520 $a 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.
650 0 $a Materials $x Simulation methods. $3 3448092
650 1 4 $a Optical and Electronic Materials. $3 891120
650 2 4 $a Theoretical, Mathematical and Computational Physics. $3 1066859
650 2 4 $a Theoretical and Computational Chemistry. $3 890863
650 2 4 $a Condensed Matter Physics. $3 1067080
650 2 4 $a Nanotechnology. $3 526235
700 1 $a Levchenko, Elena V. $3 3448088
700 1 $a Dappe, Yannick J. $3 3448089
700 1 $a Ori, Guido. $3 3448090
710 2 $a SpringerLink (Online service) $3 836513
773 0 $t Springer eBooks
830 0 $a Springer series in materials science ; $v v.296. $3 3448091
856 4 0 $u https://doi.org/10.1007/978-3-030-37790-8
950 $a Chemistry and Materials Science (Springer-11644)