Results 21 to 30 of about 4,338 (236)
Silicon allotropes by large-volume high-pressure techniques: crystal growth mechanisms, phase diagrams and hexagonal nanostructured Si-6H by in situ X-ray diffraction and computational methods. [PDF]
Acta Crystallogr B Struct Sci Cryst Eng MaterIn situ X‐ray diffraction is used for exploring Si crystallography and for studying phase‐transformation mechanisms in elemental Si and Na–Si systems. We present original results of hexagonal silicon, Si‐6H and a critical analysis of the past‐decade discoveries of silicon Si‐4H and Si24 using large‐volume high‐pressure techniques.Metastable allotropes ...
Courac A, Le Godec Y.
europepmc +2 more sources
High-Temperature Thermodynamics of Uranium from Ab Initio Modeling
Applied Sciences, 2023 We present high-temperature thermodynamic properties for uranium in its γ phase (γ-U) from first-principles, relativistic, and anharmonic theory. The results are compared to CALPHAD modeling.
Per Söderlind +5 more
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Modelling Microstructure in Casting of Steel via CALPHAD-Based ICME Approach
Alloys, 2023 Integrated computational materials engineering (ICME) is emerging as an increasingly powerful approach to integrate computational materials science tools into a holistic system and address the multiscale modeling challenges in the processing of advanced ...
Chunhui Luo +6 more
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Algorithm to optimize thermodynamic parameters: A review [PDF]
Journal of Mining and Metallurgy. Section B: MetallurgyComputational thermodynamics provides essential information for materials design. The CALPHAD (CALculation of PHAse Diagrams) method based on thermodynamic databases can be used for thermodynamic optimization and for calculating phase diagrams and ...
Zhang Liang +8 more
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Experimental study and thermodynamic modeling of the Al–Co–Cr–Ni system
Science and Technology of Advanced Materials, 2015 A thermodynamic database for the Al–Co–Cr–Ni system is built via the Calphad method by extrapolating re-assessed ternary subsystems. A minimum number of quaternary parameters are included, which are optimized using experimental phase equilibrium data ...
Thomas Gheno +4 more
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A third generation Calphad description of W-C including a revision of liquid C
, 2022 More physically-based models are used when developing the third generation Calphad descriptions, which en -able to calculate and predict the thermodynamic properties with higher reliability in an extended temperature range.
He, Zhangting,, Selleby, Malin,
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ON PHASE DIAGRAM OF Au-Si NANOALLOY: MOLECULAR DYNAMICS AND THERMODYNAMIC SIMULATION
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2019 Phase diagrams for Au-Si nanoparticles were constructed by using molecular dynamics and thermodynamic simulation, based on the CALPHAD methodology extended to nanoscale objects.
I.V. Talyzin +4 more
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Formation and Thermal Stability of ω-Ti(Fe) in α-Phase-Based Ti(Fe) Alloys
Metals, 2020 In this work, the formation and thermal stability of the ω-Ti(Fe) phase that were produced by the high-pressure torsion (HPT) were studied in two-phase α-Ti + TiFe alloys containing 2 wt.%, 4 wt.% and 10 wt.% iron.
Mario J. Kriegel +7 more
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An approach to determine enthalpies of formation for ternary compounds [PDF]
Journal of Mining and Metallurgy. Section B: Metallurgy, 2010 An integrated approach of experiment and theoretical computation to acquire enthalpies of formation for ternary compounds is described. The enthalpies of formation (DHf ) for Al71Fe19Si10 and Al31Mn6Ni2 are measured via a calorimeter.
Du Y. +6 more
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Data in Brief, 2023 This contribution contains the raw data used to compare experimental results with thermodynamic calculations using the CALPHAD method, which is related to the research article “The AlMo0.5NbTa0.5TiZr refractory high entropy superalloy: experimental ...
Patricia Suárez Ocaño +4 more
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