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
doaj +1 more source
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
core +2 more sources
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
doaj +1 more source
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
core +2 more sources
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
doaj +1 more source
Assessment techniques, database design and software facilities for thermodynamics and diffusion [PDF]
, 2007 The purpose of this article is to give a set of recommendations to producers of assessed thermodynamic data, who may be involved in either the critical evaluation of limited chemical systems or the creation and dissemination of larger thermodynamic ...
A. Watson +56 more
core +4 more sources
Effect of iron on the microstructure and mechanical property of Al-Mg-Si-Mn and Al-Mg-Si diecast alloys [PDF]
, 2013 This article is made available through the Brunel Open Access Publishing Fund. Copyright @ 2012 Elsevier B.V.This article has been made available through the Brunel Open Access Publishing Fund.Al–Mg–Si based alloys can provide super ductility to satisfy ...
Ji, S +4 more
core +1 more source
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
doaj +1 more source
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
doaj +1 more source
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
doaj +1 more source