Theoretical and Computational Methods in Mineral Physics
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Published By De Gruyter

9781501508448

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PREFACE

Theoretical and Computational Methods in Mineral Physics ◽

10.1515/9781501508448-002 ◽

2010 ◽

pp. III-VI

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16. Iron at Earth's Core Conditions from First Principles Calculations

Theoretical and Computational Methods in Mineral Physics ◽

10.1515/9781501508448-018 ◽

2010 ◽

pp. 337-354

Author(s):

Dario Alfè

Keyword(s):

First Principles ◽

First Principles Calculations ◽

Earth’S Core ◽

Earth's Core ◽

Core Conditions

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12. Theoretical Methods for Calculating the Lattice Thermal Conductivity of Minerals

Theoretical and Computational Methods in Mineral Physics ◽

10.1515/9781501508448-014 ◽

2010 ◽

pp. 253-270

Author(s):

Stephen Stackhouse ◽

Lars Stixrude

Keyword(s):

Thermal Conductivity ◽

Lattice Thermal Conductivity ◽

Theoretical Methods

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10. Simulating Diffusion

Theoretical and Computational Methods in Mineral Physics ◽

10.1515/9781501508448-012 ◽

2010 ◽

pp. 201-224 ◽

Author(s):

Michael W. Ammann ◽

John P. Brodholt ◽

David P. Dobson

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14. Multi-Mbar Phase Transitions in Minerals

Theoretical and Computational Methods in Mineral Physics ◽

10.1515/9781501508448-016 ◽

2010 ◽

pp. 299-314

Author(s):

Koichiro Umemoto ◽

Renata M. Wentzcovitch

Keyword(s):

Phase Transitions

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13. Evolutionary Crystal Structure Prediction as a Method for the Discovery of Minerals and Materials

Theoretical and Computational Methods in Mineral Physics ◽

10.1515/9781501508448-015 ◽

2010 ◽

pp. 271-298 ◽

Author(s):

Artem R. Oganov ◽

Yanming Ma ◽

Andriy O. Lyakhov ◽

Mario Valle ◽

Carlo Gatti

Keyword(s):

Crystal Structure ◽

Structure Prediction ◽

Crystal Structure Prediction

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3. Density-Functional Perturbation Theory for Quasi-Harmonic Calculations

Theoretical and Computational Methods in Mineral Physics ◽

10.1515/9781501508448-005 ◽

2010 ◽

pp. 39-58 ◽

Author(s):

Stefano Baroni ◽

Paolo Giannozzi ◽

Eyvaz Isaev

Keyword(s):

Perturbation Theory ◽

Density Functional ◽

Density Functional Perturbation Theory

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4. Thermodynamic Properties and Phase Relations in Mantle Minerals Investigated by First Principles Quasiharmonic Theory

Theoretical and Computational Methods in Mineral Physics ◽

10.1515/9781501508448-006 ◽

2010 ◽

pp. 59-98 ◽

Author(s):

Renata M. Wentzcovitch ◽

Yonggang G. Yu ◽

Zhongqing Wu

Keyword(s):

Thermodynamic Properties ◽

First Principles ◽

Phase Relations ◽

Mantle Minerals

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20. Large Scale Simulations

Theoretical and Computational Methods in Mineral Physics ◽

10.1515/9781501508448-022 ◽

2010 ◽

pp. 437-464

Author(s):

Mark S. Ghiorso ◽

Frank J. Spera

Keyword(s):

Large Scale ◽

Large Scale Simulations

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17. First-Principles Molecular Dynamics Simulations of Silicate Melts: Structural and Dynamical Properties

Theoretical and Computational Methods in Mineral Physics ◽

10.1515/9781501508448-019 ◽

2010 ◽

pp. 355-390 ◽

Author(s):

Bijaya B. Karki

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Silicate Melts ◽

Dynamical Properties ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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