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CALPHAD approach

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Published: 01 December 2009
Fig. 2 The Calphad or phenomenological thermodynamic approach to obtain a thermodynamic description or database of a multicomponent system More
Series: ASM Handbook
Volume: 22B
Publisher: ASM International
Published: 01 November 2010
DOI: 10.31399/asm.hb.v22b.a0005511
EISBN: 978-1-62708-197-9
... with kinetic and microstructural evolution models greatly enhances the power of the CALPHAD approach in materials design and processing development. It also discusses the limitations of the CALPHAD approach. CALPHAD approach industrial applications microstructural evolution models phase diagram...
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005402
EISBN: 978-1-62708-196-2
... to a different type of phase equilibrium. The experimental phase equilibrium data are essential to calculate a correct phase diagram in many cases. In this article, the phenomenological or Calphad approach is used to calculate phase diagrams. The essence of this approach is to obtain thermodynamic descriptions...
Series: ASM Handbook
Volume: 22B
Publisher: ASM International
Published: 01 November 2010
DOI: 10.31399/asm.hb.v22b.a0005536
EISBN: 978-1-62708-197-9
... possible to predict some such properties and relationships through numerical simulation. For example, in the area of computational thermodynamics, the computer calculation of phase diagrams (CALPHAD) approach ( Ref 2 ) has been successfully employed to predict the thermodynamic properties of complex...
Series: ASM Handbook
Volume: 22B
Publisher: ASM International
Published: 01 November 2010
DOI: 10.31399/asm.hb.v22b.a0005517
EISBN: 978-1-62708-197-9
.... The seminal works of Kaufman and co-workers ( Ref 1 , 2 ) in the development of computer-based methods marked the beginning of what has become known as the CALPHAD approach, after the acronym CALculation of PHAse Diagrams, and it is interesting to look back and see how many of the early publications centered...
Series: ASM Handbook
Volume: 4E
Publisher: ASM International
Published: 01 June 2016
DOI: 10.31399/asm.hb.v04e.a0006257
EISBN: 978-1-62708-169-6
... while remaining safely below the IMP. Using CALPHAD Methods to Optimize the Homogenization Heat Treatment Thermodynamic and kinetic simulation software and databases, while not perfect, have evolved quite significantly since 2000 and now offer a potential time-saving approach to homogenization...
Series: ASM Handbook
Volume: 22B
Publisher: ASM International
Published: 01 November 2010
DOI: 10.31399/asm.hb.v22b.a0005518
EISBN: 978-1-62708-197-9
... ). These calculations are based on extensive thermodynamic databases for complex thermodynamic systems and the CALPHAD approach of phase diagram calculation ( Ref 75 , Ref 76 , Ref 77 ). More advanced microsegregation models take into account diffusion in the growing solid based on a modified Gulliver-Scheil equation...
Series: ASM Handbook
Volume: 4E
Publisher: ASM International
Published: 01 June 2016
DOI: 10.31399/asm.hb.v04e.a0006277
EISBN: 978-1-62708-169-6
... in computational materials science and engineering in general and the CALPHAD and phase-field method in particular in many universities, the widespread use of the method in industrial applications is anticipated in the near future. Thus, the choice of the phase-field approach as the main simulation method...
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005438
EISBN: 978-1-62708-196-2
... extended by Y. Mitsutani ( Ref 7 ) for bainitic kinetics. These models are built hierarchically, using other models for thermodynamics (CALPHAD based) ( Ref 8 ), elastic modulus ( Ref 9 ), and distributed defect potency ( Ref 10 ). Calibration of such a complex model begins with subcalibration...
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005415
EISBN: 978-1-62708-196-2
..., such as the Calculation of Phase Diagrams (CALPHAD) database, which fixes the Δ f values in Eq 13 and 14 , the interfacial energies required to keep a diffuse interface at ∼μm length scales will be several orders of magnitude higher than their physical values ( Ref 29 ). This will significantly alter the driving...
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005430
EISBN: 978-1-62708-196-2
... are optimized to minimize the error. This method has been successfully demonstrated for binary and ternary systems. Strengths and Weaknesses of Assessment Method The Calphad-based approach to modeling the diffusion mobilities provides an efficient representation of the composition dependence...
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005425
EISBN: 978-1-62708-196-2
... of mechanism-based models, such as those designed to predict phase equilibria (e.g., Calphad), recrystallization and grain growth (Monte Carlo and cellular-automaton techniques), and precipitation and solidification problems (e.g., phase-field methods). The successful implementation of these newer techniques...
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005410
EISBN: 978-1-62708-196-2
... compound with the L1 2 structure, such as aluminum-zirconium or aluminum-scandium alloys. On the other hand, it is possible to use an experimental thermodynamic database, such as the ones based on the Calphad approach ( Ref 36 , 37 ), to calculate the nucleation free energy. <italic>Elastic...
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005427
EISBN: 978-1-62708-196-2
... phase diagram (CALPHAD) computation , Pandat. Results from phase-transformation kinetic models, such as the commercial tool Dictra, were used for predicting phase dissolution. MicroMod is capable of predicting secondary dendrite arm spacing and, more importantly, the amount and type of the eutectic...
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005429
EISBN: 978-1-62708-196-2
... for properties such as atomic forces and stress. Selected acronyms appearing in this article Table 1 Selected acronyms appearing in this article Acronym Meaning APW Augmented plane wave CALPHAD CALculation of PHAse Diagram methods CP Car and Parrinello methods DFT Density...
Series: ASM Handbook
Volume: 1A
Publisher: ASM International
Published: 31 August 2017
DOI: 10.31399/asm.hb.v01a.a0006295
EISBN: 978-1-62708-179-5
... coefficients of a third element, <italic>X</italic>, in the Fe-C-<italic>X</italic> system, and CALPHAD calculations with TCFE8 (last two columns) Table 7 Equilibrium partition coefficients of a third element, X , in the Fe-C- X system, and CALPHAD calculations with TCFE8 (last two columns) Element...
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005408
EISBN: 978-1-62708-196-2
... microchemistry . Today, a broad thermodynamic database is available to compute phase diagrams based on the well-known CALPHAD approach ( Cal culation of Pha se D iagrams). For aluminum alloys, many of the required data have been determined in the European research program COST 507 ( Ref 20 ). One of the most...
Series: ASM Handbook
Volume: 22B
Publisher: ASM International
Published: 01 November 2010
DOI: 10.31399/asm.hb.v22b.a0005544
EISBN: 978-1-62708-197-9
... computational environment for phase diagram calculation and materials property simulation of multicomponent systems based on the CALPHAD (CALculation of PHAse Diagram) approach. CompuTherm LLC http://www.computherm.com/home.html Thermo-Calc Thermo-Calc performs thermodynamic and phase diagram calculations...
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005406
EISBN: 978-1-62708-196-2
... of the individual bulk phases f α are tabulated as functions of the alloy composition c α i . The direct coupling between PF simulation and CALPHAD calculation was first demonstrated in Ref 23 and is described in more detail in Ref 13 and 24 . For alternative approaches see Ref 25 , 26 . It must...
Series: ASM Handbook
Volume: 22B
Publisher: ASM International
Published: 01 November 2010
DOI: 10.31399/asm.hb.v22b.a0005524
EISBN: 978-1-62708-197-9
... this experimental approach, an integrated computational modeling was suggested as a solution ( Fig. 1 ). Fig. 1 Suggested roadmap for the development of a model-based tool in the year 2020 as a way of ensuring process-based quality by the year 2040 This leads to a fundamental question: Is it possible...