Publications
Journal Article (131)
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41.Journal ArticleThe impact of carbon and oxygen in alpha-titanium: ab initio study of solution enthalpies and grain boundary segregation. Journal of Physics: Condensed Matter 28 (38), 385001 (2016)
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42.Journal ArticleImpact of local magnetism on stacking fault energies: A first-principles investigation for fcc iron. Physical Review B 93 (21), 214115 (2016)
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43.Journal ArticleStrong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics. Physical Review B 93 (22), 224411 (2016)
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44.Journal ArticleFirst-principles investigation of hydrogen interaction with TiC precipitates in alpha-Fe. Physical Review B 93 (18), 184108 (2016)
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45.Journal ArticleInfluence of magnetic excitations on the phase stability of metals and steels. Current Opinion in Solid State and Materials Science 20 (2), pp. 77 - 84 (2016)
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46.Journal ArticleQuaternary Al–Cu–Mg–Si Q Phase: Sample Preparation, Heat Capacity Measurement and First-Principles Calculations. Journal of Phase Equilibria 37 (2), pp. 119 - 126 (2016)
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47.Journal ArticleAb initio-guided design of twinning-induced plasticity steels. MRS Bulletin 41 (4), pp. 320 - 325 (2016)
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48.Journal ArticleCombined 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 106, pp. 229 - 238 (2016)
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49.Journal ArticleImpact of magnetic fluctuations on lattice excitations in fcc nickel. Journal of Physics: Condensed Matter 28 (7), 076002 (2016)
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50.Journal ArticleAb initio Prediction of Martensitic and Intermartensitic Phase Boundaries in Ni–Mn–Ga. Physical Review Letters 116 (2), 025503 (2016)
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51.Journal ArticleEffects of Aluminum on Hydrogen Solubility and Diffusion in Deformed Fe–Mn Alloys. Advances in Materials Science and Engineering 2016, 4287186 (2016)
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52.Journal ArticlePartitioning of Cr and Si between cementite and ferrite derived from first-principles thermodynamics. Acta Materialia 102, pp. 241 - 250 (2016)
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53.Journal ArticleAb initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one. Acta Materialia 100, pp. 90 - 97 (2015)
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54.Journal ArticleStructural transformations among austenite, ferrite and cementite in Fe–C alloys: A unified theory based on ab initio simulations. Acta Materialia 99, pp. 281 - 289 (2015)
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55.Journal Article“Treasure maps” for magnetic high-entropy-alloys from theory and experiment. Applied Physics Letters 107 (14), 142404 (2015)
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56.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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57.Journal ArticleImportance of coordination number and bond length in titanium revealed by electronic structure investigations. Physica Status Solidi B 252 (9), pp. 1907 - 1924 (2015)
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58.Journal ArticleImproved method of calculating ab initio high-temperature thermodynamic properties with application to ZrC. Physical Review B 91 (21), 214311 (2015)
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59.Journal ArticleAb Initio Nonequilibrium Thermodynamic and Transport Properties of Ultrafast Laser Irradiated 316L Stainless Steel. The Journal of Physical Chemistry C 119 (21), pp. 11438 - 11446 (2015)
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60.Journal ArticleRandom phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au. Physical Review B 91 (20), 201103 (2015)
