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2003, OXFORD SERIES ON MATERIALS MODELLING., ISBN 0198509774
There is a continuing growth of interest in the computer simulation of materials at the atomic scale, using a variety of academic and commercial computer... 
Book
Acta Materialia, ISSN 1359-6454, 05/2017, Volume 129, pp. 388 - 397
Journal Article
Physical Review Letters, ISSN 0031-9007, 06/2018, Volume 120, Issue 24, p. 246801
Combining concepts of semiconductor physics and corrosion science, we develop a novel approach that allows us to perform ab initio calculations under... 
Organic chemistry | First principles | Corrosion | Hydrogen evolution | Chemical reactions | Density functional theory | Electrode polarization | Anodic polarization
Journal Article
Journal of Materials Science, ISSN 0022-2461, 02/2012, Volume 47, Issue 4, pp. 1631 - 1640
Journal Article
Acta Materialia, ISSN 1359-6454, 10/2015, Volume 99, pp. 16 - 28
Applying simulated annealing with a classical potential followed by screening of low-energy structures with density functional theory, we examined the atomic... 
High-resolution electron microscopy (HRTEM) | Alumina | Density functional theory (DFT) | Simulated annealing | Grain-boundary diffusion
Journal Article
Acta Materialia, ISSN 1359-6454, 10/2015, Volume 99, pp. 16 - 28
Applying simulated annealing with a classical potential followed by screening of low-energy structures with density functional theory, we examined the atomic... 
Grain boundaries | Low energy | Aluminum | Simulated annealing | Electronics | Boundaries | Image transmission | Atomic structure
Journal Article
Journal of Materials Science, ISSN 0022-2461, 02/2012, Volume 47, Issue 4, p. 1631
Journal Article
Physical Review Letters, ISSN 0031-9007, 06/2018, Volume 120, Issue 24, p. 246801
Combining concepts of semiconductor physics and corrosion science, we develop a novel approach that allows us to perform ab initio calculations under... 
HYDROGEN EVOLUTION | AUGMENTED-WAVE METHOD | MOLECULAR-DYNAMICS | FUNCTIONAL THEORY CALCULATIONS | PHYSICS, MULTIDISCIPLINARY | ENHANCED CATALYTIC-ACTIVITY | MAGNESIUM SURFACES | ANODIC-DISSOLUTION | LIQUID WATER | INTERFACES | 1ST PRINCIPLES
Journal Article
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 06/2015, Volume 91, Issue 21
Thermodynamic properties of ZrC are calculated up to the melting point (T-melt approximate to 3700 K), using density functional theory (DFT) to obtain the... 
AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | MOLECULAR-DYNAMICS | METALS | 1ST-PRINCIPLES | ELASTIC PROPERTIES | STABILITY | SILICON | TOTAL-ENERGY CALCULATIONS | EMBEDDED-ATOM POTENTIALS | BASIS-SET | Thermodynamics | Computer simulation | Dynamics | Mathematical analysis | Mathematical models | Anharmonicity | Thermodynamic properties | Free energy
Journal Article
Journal Article
Physical Review B, ISSN 1098-0121, 06/2015, Volume 91, Issue 21
Journal Article
Acta Materialia, ISSN 1359-6454, 2002, Volume 50, Issue 20, pp. 5171 - 5178
Journal Article
Nature, ISSN 0028-0836, 12/2004, Volume 432, Issue 7020, pp. 1008 - 1011
Embrittlement by the segregation of impurity elements to grain boundaries is one of a small number of phenomena that can lead to metallurgical failure by fast... 
INTERFACES | ENERGY | SEGREGATION | METALS | MULTIDISCIPLINARY SCIENCES | GRAIN-BOUNDARY EMBRITTLEMENT | Grain boundaries | Copper | Metallurgy
Journal Article
Acta Materialia, ISSN 1359-6454, 08/2015, Volume 99, pp. 16 - 28
Applying simulated annealing with a classical potential followed by screening of low-energy structures with density functional theory, we examined the atomic... 
High-resolution electron microscopy (HRTEM) | Alumina | Density functional theory (DFT) | Simulated annealing | Grain-boundary diffusion
Journal Article
Journal of the American Ceramic Society, ISSN 0002-7820, 05/2017, Volume 100, Issue 5, pp. 1777 - 1803
Journal Article