Results 41 to 50 of about 89,902 (264)
JDFTx: Software for joint density-functional theory
SoftwareX, 2017 Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science.
Ravishankar Sundararaman +5 more
doaj +1 more source
Stability-Ranking of Crystalline Ice Polymorphs Using Density-Functional Theory
Crystals, 2020 In this work, we consider low-enthalpy polymorphs of ice, predicted previously using a modified basin-hopping algorithm for crystal-structure prediction with the TIP4P empirical potential at three pressures (0, 4 and 8 kbar). We compare and (re)-rank the
Pralok K. Samanta +2 more
doaj +1 more source
Advanced Engineering Materials, EarlyView.Reproduction of stacking fault energy calculations from literature with a semi‐automated large language model‐assisted extraction procedure: extraction of simulation protocol, atomistic structures, computational parameters, and reported results, ontology alignment, knowledge graph construction and, finally, recomputation forvalidation.
Sepideh Baghaee Ravari +5 more
wiley +1 more source
Precipitation Simulations of the O‐Phase in Ti2AlNb Alloys Processed by Laser Powder Bed Fusion
Advanced Engineering Materials, EarlyView.Simulated and experimental evolution of the O‐phase volume fraction during postprocessing of a Ti‐21Al‐25Nb (at.%) alloy processed by laser powder bed fusion. With results of sensitivity to input parameters from a thorough and quantified analysis, the interfacial energy matrix/precipitate is the most relevant input parameter for the simulation of the O‐
Silvana Tumminello +7 more
wiley +1 more source
Advanced Engineering Materials, EarlyView.Dislocation cutting of γ′ precipitates in Ni‐based superalloys is investigated by linking atomistic simulations with discrete dislocation dynamics. The critical cutting stress is shown to be governed by the antiphase boundary energy, while line tension effects promote edge‐preferred cutting.
Frédéric Houllé +9 more
wiley +1 more source
Data in Brief, 2015 We present in this article a pseudopotential (PP) database for DFT calculations in the context of the SIESTA code [1–3]. Comprehensive optimized PPs in two formats (psf files and input files for ATM program) are provided for 20 chemical elements for LDA ...
Pablo Rivero +8 more
doaj +1 more source
Advanced Engineering Materials, EarlyView.In situ synchrotron high‐energy X‐ray diffraction reveals the real‐time high‐temperature phase evolution of a ternary V‐9Si‐6.5B alloy. The study uncovers a kinetically delayed V5SiB2 → V8SiB4 transformation governed by massive structural and chemical barriers.
Zahra Sabeti +4 more
wiley +1 more source
Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy
Computation, 2019 We briefly present some of the most modern and outstanding non-conventional density-functional theory (DFT) methods, which have largely broadened the field of applications with respect to more traditional calculations.
E. San-Fabián, J. C. Sancho-García
doaj +1 more source
Computational data of molybdenum disulfide/graphene bilayer heterojunction under strain
Data in Brief, 2022 The data presented in this paper refer to the research article “Dry and Hydrated Defective Molybdenum Disulfide/Graphene Bilayer Heterojunction Under Strain for Hydrogen Evolution from Water Splitting: A First-principle Study”.
Nicholas Dimakis +3 more
doaj +1 more source
Elastic Properties and Thermal Expansion Behavior of a Polycrystalline VMnFeCoNi High‐Entropy Alloy
Advanced Engineering Materials, EarlyView.The high‐entropy alloy (HEA) V20Mn20Fe20Co20Ni20 (composition in at.%) can be made single‐phase face‐centered cubic (FCC) when annealed above 1338 K followed by water quenching. In this state, the alloy exhibits the greatest strength‐ductility combination of any quinary single‐phase FCC HEA.
Guillaume Laplanche +3 more
wiley +1 more source