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materials science, multidisciplinary (27) 27
alloys (25) 25
physics, condensed matter (20) 20
metallurgy & metallurgical engineering (14) 14
energy (11) 11
analysis (10) 10
physics (10) 10
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materials science (8) 8
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ab initio calculations (7) 7
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copper (7) 7
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physics, multidisciplinary (6) 6
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iron alloys (4) 4
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1st-principles calculations (3) 3
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dichtefunktionaltheorie (3) 3
diffusion (3) 3
eisenlegierung (3) 3
elastic properties (3) 3
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guinier-preston-zone (3) 3
impurities (3) 3
k uk physics, condensed matter (3) 3
nickel (3) 3
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surface segregation (3) 3
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vacancy-solute interactions (3) 3
verdünnte legierung (3) 3
ab initio calculation (2) 2
alloying elements (2) 2
aluminium-based alloys (2) 2
aluminiumlegierung (2) 2
aluminum (2) 2
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atom-probe (2) 2
atomic and molecular clusters (2) 2
atomstruktur (2) 2
b. elastic properties (2) 2
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behavior (2) 2
brillouin-zone integrations (2) 2
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condensed matter - materials science (2) 2
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e. ab initio calculations (2) 2
electronics (2) 2
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Journal of applied physics, ISSN 1089-7550, 1998, Volume 84, Issue 9, pp. 4891 - 4904
A theoretical formalism to calculate the single crystal elastic constants for orthorhombic crystals from first principle calculations is described. This is... 
SINGLE-CRYSTALS | PHYSICS, APPLIED | CONSTANTS | ALLOYS | SOLIDS | CUBIC TRANSITION-METALS | ZRAL3 | MELTING-TEMPERATURE | PHASE-STABILITY | BAND | ELECTRONIC-STRUCTURE | Density functionals | Research | Stress analysis (Engineering) | Titanium compounds | Silicon crystals
Journal Article
Scripta materialia, ISSN 1359-6462, 2019, Volume 165, pp. 123 - 127
The energetics of point defect interactions with a Guinier-Preston zone (GPZ) in Al alloys are systematically studied using ab initio calculations and a... 
Phase transformation | Aluminum alloys | Point defects | Ab initio calculations | PRECIPITATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | METALLURGY & METALLURGICAL ENGINEERING | NANOSCIENCE & NANOTECHNOLOGY
Journal Article
Scripta Materialia, ISSN 1359-6462, 09/2017, Volume 138, pp. 130 - 133
Thermodynamics and atomic structures of pre-precipitates in dilute Al–Cu alloys are studied using Metropolis Monte Carlo simulations with many-body effective... 
Guinier-Preston zones | Ab initio based modeling | Aluminium-based alloys | PHASES | EVOLUTION | KINETICS | MATERIALS SCIENCE, MULTIDISCIPLINARY | METALLURGY & METALLURGICAL ENGINEERING | EQUILIBRIUM | NANOSCIENCE & NANOTECHNOLOGY | COPPER | SIMULATION | Monte Carlo method | Precipitation (Meteorology) | Solid solutions | Alloys
Journal Article
Computational Materials Science, ISSN 0927-0256, 03/2014, Volume 84, pp. 122 - 128
•We report results of first-principles calculations for point defect arrangements in Cu.•O and H impurities prefer an off-center position inside a vacancy in... 
Hydrogen trapping | Point defects | Ab initio calculations | VACUUM | DEFECTS | BCC | MATERIALS SCIENCE, MULTIDISCIPLINARY | SOLID-SOLUTIONS | FCC | TRANSITION-METALS | FRACTURE | 1ST-PRINCIPLES CALCULATIONS | VACANCY-FORMATION ENERGIES | DIFFUSION | Hydrogen | Hydrogen storage | Trapping | Vacancies | Mathematical analysis | Binding energy | Interstitials | Copper | Lattice vacancies
Journal Article
Scripta Materialia, ISSN 1359-6462, 06/2015, Volume 102, pp. 11 - 14
[Display omitted] Decomposition in bcc Fe–Cu–Ni and Fe–Cu–Mn alloys is studied using statistical thermodynamics simulations with ab initio effective... 
Iron-based alloys | Precipitation | Ab initio based modeling | Fe–Cu | Fe-Cu | TEMPORAL EVOLUTION | HIGH-STRENGTH | MATERIALS SCIENCE, MULTIDISCIPLINARY | METALLURGY & METALLURGICAL ENGINEERING | DECOMPOSITION | NANOSCIENCE & NANOTECHNOLOGY | IRON | PHASE | STEEL | ALLOYS | Magnetization | Simulation | Alloys | Nickel | Copper | Precipitates | Manganese
Journal Article
Nature materials, ISSN 1476-4660, 2002, Volume 2, Issue 1, pp. 25 - 28
Journal Article
Journal of Nuclear Materials, ISSN 0022-3115, 10/2018, Volume 509, pp. 225 - 236
Journal Article
Journal of Nuclear Materials, ISSN 0022-3115, 07/2016, Volume 475, pp. 140 - 148
Journal Article
Scripta Materialia, ISSN 1359-6462, 05/2019, Volume 165, p. 123
The energetics of point defect interactions with a Guinier-Preston zone (GPZ) in Al alloys are systematically studied using ab initio calculations and a... 
Thermodynamics | Alloys
Journal Article
Data in Brief, ISSN 2352-3409, 12/2017, Volume 15, pp. 770 - 774
The article contains computational data of many-body interactions in Al–Cu alloys, obtained using PAW-VASP calculations. Pairwise, three-site, and four-site... 
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 0163-1829, 07/2002, Volume 66, Issue 2, pp. 242021 - 2420212
A quantitative description of the configurational part of the total energy of metallic alloys with substantial atomic size difference cannot be achieved in the... 
POINT-DEFECTS | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | STABILITY | MATERIALS SCIENCE, MULTIDISCIPLINARY | TOTAL-ENERGY CALCULATIONS | EFFECTIVE CLUSTER INTERACTIONS | SHORT-RANGE-ORDER | TRANSITION | VACANCY-FORMATION ENERGY | TEMPERATURE | 1ST-PRINCIPLES STATISTICAL-MECHANICS | ELECTRONIC-STRUCTURE
Journal Article
JETP Letters, ISSN 0021-3640, 01/2016, Volume 103, Issue 2, pp. 112 - 116
A generalization of the statistical (Monte Carlo) simulation technique for determining the structure of alloys is proposed. It takes into account the... 
MAGNETISM | COPPER | IRON | BCC | PHYSICS, MULTIDISCIPLINARY | Monte Carlo method | Alloys
Journal Article
Physical Review Letters, ISSN 0031-9007, 11/2011, Volume 107, Issue 20
Journal Article