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Journal Article (8)
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1.Journal ArticleAb initio explanation of disorder and off-stoichiometry in Fe–Mn–Al–C κ carbides. Physical Review B 95, 104108 (2017)
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2.Journal ArticleFirst-principles calculation of the elastic dipole tensor of a point defect: Application to hydrogen in α -zirconium. Physical Review B 94 (24), 241112 (2016)
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3.Journal ArticleFirst-principles investigation of hydrogen interaction with TiC precipitates in alpha-Fe. Physical Review B 93 (18), 184108 (2016)
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4.Journal ArticleRapid theory-guided prototyping of ductile Mg alloys: from binary to multi-component materials. New Journal of Physics 17 (9), 093009 (2015)
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5.Journal ArticleAb initio based understanding of the segregation and diffusion mechanisms of hydrogen in steels. JOM 66 (8), pp. 1399 - 1405 (2014)
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6.Journal ArticleAb initio study of H-vacancy interactions in fcc metals: Implications for the formation of superabundant vacancies. Physical Review B 89 (14), 144108 (2014)
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7.Journal ArticleVacancy formation energies in fcc metals: Influence of exchange-correlation functionals and correction schemes. Physical Review B 85 (14), 144118 (2012)
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8.Journal ArticleFirst-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron. Physical Review B 82 (22), pp. 224104-1 - 224104-11 (2010)
Conference Paper (1)
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9.Conference PaperIdentification of hydrogen related mechanisms in steels using ab initio methods. Proceedings of Steel Hydrogen Conference, Ghent, Belgium, September 28, 2011. (2011)
Talk (41)
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10.TalkAn ab-initio prediction of the off-stoichiometry of Fe–Mn–Al–C κ carbides. CALPHAD XLV, Awaji Island, Hyogo, Japan (2016)
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11.TalkOrigin of the off-stoichiometry of Fe–Mn–Al–C κ carbides: An ab-initio explanation of atom probe tomography data. DPG 2016, Regensburg, Germany (2016)
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12.TalkAb initio explanation of off-stoichiometry in Fe–Mn–Al–C κ carbides. Intermetallics 2015, Bad Staffelstein, Germany (2015)
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13.TalkAdaptive C content in coherently strained kappa-carbides - An ab-initio explanation of atom probe tomography data. TMS 2015, Orlando, FL, USA (2015)
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14.TalkAdaptive C content in coherently strained kappa-carbides - An ab initio explanation of atom probe tomography data. 2nd German-Austrian Workshop on "Computational Materials Science on Complex Energy Landscapes", Kirchdorf, Austria (2015)
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15.TalkAb initio insights into the interaction of hydrogen with precipitates in steels. Workshop on Hydrogen Embrittlement and Sour Gas Corrosion 2015, Düsseldorf, Germany (2015)
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16.TalkAb initio determination of point defects and derived diffusion properties in metals. International conference on diffusion in materials, DIMAT2014, Münster, Germany (2014)
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17.TalkImpact of light elements on interface properties in steels. CECAM workshop “Modeling Metal Failure Across Multiple Scales”, Lausanne, Switzerland (2014)
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18.TalkAb initio based understanding of the segregation and diffusion mechanisms of hydrogen in steels. SteelyHydrogen 2014, International conference on hydrogen in steels, Ghent, Belgium (2014)
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19.TalkAb initio based understanding of the segregation and diffusion mechanisms of hydrogen in steels. TMS Annual Meeting 2014, San Diego, CA, USA (2014)
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20.TalkAb-initio study of hydrogen trapping by kappa-carbides in an austenitic Fe matrix. DPG Frühjahrstagung, Dresden, Germany (2014)