Results 11 to 20 of about 11,356 (215)
Thermodynamic modelling of the binary indium-lithium system, a promising li-ion battery material [PDF]
Journal of Mining and Metallurgy. Section B: Metallurgy, 2022 The binary In – Li system is a promising Li-ion battery anode material as well as a part of the important ternary Ge – In – Li system. The thermodynamic descriptions of metallic systems are widely used to retrieve information necessary for alloy ...
Gierlotka W. +3 more
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Materials & Design, 2022 Navigating through the phase space of multi-principal element alloys (mpeas) with desired microstructures and outstanding properties is challenging due to extremely high degrees of freedom in alloy composition and processing conditions. Separate Al and C
Fabian Kies +5 more
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Development of CALPHAD database for both Ti- and TiAl-based alloys [PDF]
MATEC Web of Conferences, 2020 Phase diagram calculations and phase transformation simulations have been widely employed to materials design and process optimization. Recent development of a 27-element thermodynamic database (TCTI2) together with a compatible mobility database (MOBTI3)
Yang Yang +3 more
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Calphad Modeling of LRO and SRO Using ab initio Data
Metals, 2020 Results from DFT calculations are in many cases equivalent to experimental data. They describe a set of properties of a phase at a well-defined composition and temperature, T, most often at 0 K. In order to be practically useful in materials design, such
Masanori Enoki +4 more
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Quantified Uncertainty in Thermodynamic Modeling for Materials Design [PDF]
, 2019 Phase fractions, compositions and energies of the stable phases as a function of macroscopic composition, temperature, and pressure (X-T-P) are the principle correlations needed for the design of new materials and improvement of existing materials.
Bocklund, Brandon J +4 more
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Thermodynamic re-assessment of the Al-Sn-Zn ternary system [PDF]
Journal of Mining and Metallurgy. Section B: Metallurgy, 2019 In this paper, a thermodynamic re-assessment of the Al-Sn-Zn ternary system was performed by means of the CALculation of PHAse Diagram (CALPHAD) approach.
Cheng T., Zhang L.-J.
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Computational Thermodynamics and Kinetics in Materials Modelling and Simulations [PDF]
, 2007 Over the past two decades, Computational Thermodynamics and Kinetics have been tremendously contributed to materials modeling and simulations and the demands on quantitative conceptual design and processing of various advanced materials arisen from ...
Agren, John +6 more
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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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Carbides and Nitrides of Zirconium and Hafnium. [PDF]
, 2019 Among transition metal carbides and nitrides, zirconium, and hafnium compounds are the most stable and have the highest melting temperatures. Here we review published data on phases and phase equilibria in Hf-Zr-C-N-O system, from experiment and ab ...
Hong, Qi-Jun +3 more
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Thermodynamic properties of binary HCP solution phases from special quasirandom structures [PDF]
, 2006 Three different special quasirandom structures (SQS) of the substitutional hcp $A_{1-x}B_x$ binary random solutions ($x=0.25$, 0.5, and 0.75) are presented.
A. Kissavos +17 more
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