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Understanding Anharmonicity in fcc Materials: From its Origin to ab initio Strategies beyond the Quasiharmonic Approximation

Physical review letters, 2015-05, Vol.114 (19), p.195901-195901, Article 195901

2015

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Ductility improvement of Mg alloys by solid solution: Ab initio modeling, synthesis and mechanical properties

Acta materialia, 2014-05, Vol.70, p.92-104

2014

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The relation between ductility and stacking fault energies in Mg and Mg–Y alloys

Acta materialia, 2012-04, Vol.60 (6-7), p.3011-3021

2012

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Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies: The Importance of Local Anharmonicity Revealed by Ab initio Thermodynamics

Physical review. X, 2014-02, Vol.4 (1), p.011018, Article 011018

2014

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The ultrafast Einstein–de Haas effect

Nature (London), 2019-01, Vol.565 (7738), p.209-212

2019

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Dielectric Properties of Nanoconfined Water: A Canonical Thermopotentiostat Approach

Physical review letters, 2021-04, Vol.126 (13), p.136803-136803, Article 136803

2021

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Vacancy formation energies in fcc metals: Influence of exchange-correlation functionals and correction schemes

Physical review. B, Condensed matter and materials physics, 2012-04, Vol.85 (14), Article 144118

2012

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A rare-earth free magnesium alloy with improved intrinsic ductility

Scientific reports, 2017-09, Vol.7 (1), p.10458-10458, Article 10458

2017

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The HER2 phenotype of circulating tumor cells in HER2-positive early breast cancer: A translational research project of a prospective randomized phase III trial

PloS one, 2017-06, Vol.12 (6), p.e0173593

2017

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Temperature dependent magnon-phonon coupling in bcc Fe from theory and experiment

Physical review letters, 2014-10, Vol.113 (16), p.165503-165503

2014

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Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN

Physical review. B, Condensed matter and materials physics, 2008-02, Vol.77 (7), Article 075202

2008

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Combined atom probe tomography and density functional theory investigation of the Al off-stoichiometry of κ-carbides in an austenitic Fe–Mn–Al–C low density steel

Acta materialia, 2016-03, Vol.106, p.229-238

2016

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Ab Initio Based Understanding of the Segregation and Diffusion Mechanisms of Hydrogen in Steels

JOM (1989), 2014-08, Vol.66 (8), p.1399-1405

2014

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Using ab initio calculations in designing bcc Mg–Li alloys for ultra-lightweight applications

Acta materialia, 2009, Vol.57 (1), p.69-76

2009

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Ab initio and atomistic study of generalized stacking fault energies in Mg and Mg-Y alloys

New journal of physics, 2013-04, Vol.15 (4), p.43020-19

2013

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Atomic scale configuration of planar defects in the Nb-rich C14 Laves phase NbFe2

Acta materialia, 2020-01, Vol.183, p.362-376

2020

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Universal alignment of hydrogen levels in semiconductors, insulators and solutions

Nature (London), 2003-06, Vol.423 (6940), p.626-628

2003

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Blocking growth by an electrically active subsurface layer: the effect of Si as an antisurfactant in the growth of GaN

Physical review letters, 2013-01, Vol.110 (3), p.036103-036103, Article 036103

2013

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Influence of magnetic excitations on the phase stability of metals and steels

Current opinion in solid state & materials science, 2016-04, Vol.20 (2), p.77-84

2016

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Ab initio Prediction of Martensitic and Intermartensitic Phase Boundaries in Ni-Mn-Ga

Physical review letters, 2016-01, Vol.116 (2), p.025503-025503, Article 025503

2016

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Transferability of interatomic potentials for molybdenum and silicon

Modelling and simulation in materials science and engineering, 2019-03, Vol.27 (2), p.25007

2019

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Advancing density functional theory to finite temperatures: methods and applications in steel design

Journal of physics. Condensed matter, 2012-02, Vol.24 (5), p.053202-31

2012

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The impact of carbon and oxygen in alpha-titanium: ab initio study of solution enthalpies and grain boundary segregation

Journal of physics. Condensed matter, 2016-09, Vol.28 (38), p.385001-385001

2016

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Hidden surface states at non-polar GaN (101¯) facets: Intrinsic pinning of nanowires

Applied physics letters, 2013-10, Vol.103 (15)

2013

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The object-oriented DFT program library S/PHI/nX

Computer physics communications, 2011-03, Vol.182 (3), p.543-554

2011

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Understanding Anharmonicity in fcc Materials: From its Origin to ab initio Strategies beyond the Quasiharmonic Approximation

Ductility improvement of Mg alloys by solid solution: Ab initio modeling, synthesis and mechanical properties

The relation between ductility and stacking fault energies in Mg and Mg–Y alloys

Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies: The Importance of Local Anharmonicity Revealed by Ab initio Thermodynamics

The ultrafast Einstein–de Haas effect

Dielectric Properties of Nanoconfined Water: A Canonical Thermopotentiostat Approach

Vacancy formation energies in fcc metals: Influence of exchange-correlation functionals and correction schemes

A rare-earth free magnesium alloy with improved intrinsic ductility

The HER2 phenotype of circulating tumor cells in HER2-positive early breast cancer: A translational research project of a prospective randomized phase III trial

Temperature dependent magnon-phonon coupling in bcc Fe from theory and experiment

Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN

Combined atom probe tomography and density functional theory investigation of the Al off-stoichiometry of κ-carbides in an austenitic Fe–Mn–Al–C low density steel

Ab Initio Based Understanding of the Segregation and Diffusion Mechanisms of Hydrogen in Steels

Using ab initio calculations in designing bcc Mg–Li alloys for ultra-lightweight applications

Ab initio and atomistic study of generalized stacking fault energies in Mg and Mg-Y alloys

Atomic scale configuration of planar defects in the Nb-rich C14 Laves phase NbFe2

Universal alignment of hydrogen levels in semiconductors, insulators and solutions

Blocking growth by an electrically active subsurface layer: the effect of Si as an antisurfactant in the growth of GaN

Influence of magnetic excitations on the phase stability of metals and steels

Ab initio Prediction of Martensitic and Intermartensitic Phase Boundaries in Ni-Mn-Ga

Transferability of interatomic potentials for molybdenum and silicon

Advancing density functional theory to finite temperatures: methods and applications in steel design

The impact of carbon and oxygen in alpha-titanium: ab initio study of solution enthalpies and grain boundary segregation

Hidden surface states at non-polar GaN (101¯) facets: Intrinsic pinning of nanowires

The object-oriented DFT program library S/PHI/nX

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