John Ågren
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View article: On Hillert-Style Non-equilibrium Thermodynamics
On Hillert-Style Non-equilibrium Thermodynamics Open
Hillert often used the combined first and second law of thermodynamics to discuss and derive the principles of equilibrium as well as non-equilibrium thermodynamics. His method will now be reviewed and applied to reactions in homogeneous s…
View article: Erratum: Critical assessment of Co-Cu phase diagram from first-principles calculations [Phys. Rev. B <b>102</b>, 184428 (2020)]
Erratum: Critical assessment of Co-Cu phase diagram from first-principles calculations [Phys. Rev. B <b>102</b>, 184428 (2020)] Open
Received 14 November 2023DOI:https://doi.org/10.1103/PhysRevB.108.219901Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must mainta…
View article: CALPHAD and the materials genome A 10 year anniversary
CALPHAD and the materials genome A 10 year anniversary Open
The materials genome initiative was announced by US President Obama 2011. Its actual meaning was initially rather unclear and it seemed as it could contain everything. Nevertheless, in their Scripta paper 2014 Kaufman and Ågren argued that…
View article: Simplified Growth Model for Multicomponent Systems - Inclusion of PARA and NPLE Conditions
Simplified Growth Model for Multicomponent Systems - Inclusion of PARA and NPLE Conditions Open
A simplified model for the growth of particles in a multicomponent system has been developed. The model takes into account of the effects of cross diffusion and finite interface mobility. It can be applied in a straightforward way to treat…
View article: The Onsager Reciprocity Relations Revisited
The Onsager Reciprocity Relations Revisited Open
The Onsager relations are discussed and it is suggested that they should be interpreted as there is a frame of reference where all the transport processes are independent. The concepts are illustrated with isobarothermal diffusion in simpl…
View article: Critical assessment of Co-Cu phase diagram from first-principles calculations
Critical assessment of Co-Cu phase diagram from first-principles calculations Open
Using first-principles alloy theory, we perform a systematic study of the Co-Cu phase diagram. Calculations are carried out for ferromagnetic and paramagnetic Co1-xCux solid solutions with face-centered-cubic (fcc) crystal structure. We fi…
View article: Foreword
Foreword Open
For over half a century, Mats Hillert has contributed greatly to the science of materials.He is widely known and respected as an innovator and an educator, a scientist with an enormous breadth of interest and depth of insight.In acknowledg…
View article: Pearlite in Multicomponent Steels: Phenomenological Steady-State Modeling
Pearlite in Multicomponent Steels: Phenomenological Steady-State Modeling Open
A steady-state model for austenite-to-pearlite transformation in multicomponent steel is presented, including Fe, C, and eight more elements. The model considers not only classic ingredients (formation of ferrite–cementite interface, volum…
View article: Study of the mean size and fraction of the second-phase particles in a 13% chromium steel at high temperature
Study of the mean size and fraction of the second-phase particles in a 13% chromium steel at high temperature Open
The mean size and fraction of the second-phase particles in a 13% chromium steel are investigated, while no plastic deformation was applied. The results of the measurement are compared with the modelling results from a physicallybased mode…
View article: Thermodynamic modelling of vacancies as a constituent
Thermodynamic modelling of vacancies as a constituent Open
The role of vacancies in thermodynamic models based on the compound energy formalism, CEF, is studied by application to a binary phase with two sublattices where the two components occupy one sublattice each. Vacancies were introduced in C…
View article: Diffusion-Controlled Lengthening Rates of Bainitic Ferrite a Part of the Steel Genome
Diffusion-Controlled Lengthening Rates of Bainitic Ferrite a Part of the Steel Genome Open
As a step in the further development of models and databases to support design of new steels, i.e. , the “steel genome”, the growth of bainitic ferrite plates is accounted for by a thermodynamic and kinetic approach. The thermodynamic aspe…
View article: ICME guided property design: Room temperature hardness in cemented carbides
ICME guided property design: Room temperature hardness in cemented carbides Open
The potential change in EU regulations may affect the traditional W-C-Co based cemented carbides industry and a methodology is required to accelerate the materials development with alternative binders. This work presents the ICME (Integrat…
View article: On Negative Diagonal Elements in the Diffusion Coefficient Matrix of Multicomponent Systems
On Negative Diagonal Elements in the Diffusion Coefficient Matrix of Multicomponent Systems Open
In multicomponent systems the diffusion coefficient turns into a matrix. The diagonal elements represent diffusion of a species caused by its own concentration gradient. In a thermodynamically stable binary alloy it is easy to see that thi…
View article: Ab initio study of energetics and structures of heterophase interfaces: from coherent to semicoherent interfaces
Ab initio study of energetics and structures of heterophase interfaces: from coherent to semicoherent interfaces Open
Density functional theory calculations have been performed to study the structures and energetics of coherent and semicoherent TiC/Fe interfaces. A systematic method for determining the interfacial energy for the semicoherent interface wit…
View article: Simulation of the Growth of Austenite from As-Quenched Martensite in Medium Mn Steels
Simulation of the Growth of Austenite from As-Quenched Martensite in Medium Mn Steels Open
As part of an ongoing development of third-generation advanced high-strength steels with acceptable cost, austenite reversion treatment of medium Mn steels becomes attractive because it can give rise to a microstructure of fine mixture of …
View article: Phase-Field Modeling of Sigma-Phase Precipitation in 25Cr7Ni4Mo Duplex Stainless Steel
Phase-Field Modeling of Sigma-Phase Precipitation in 25Cr7Ni4Mo Duplex Stainless Steel Open
Phase-field modeling is used to simulate the formation of sigma phase in a model alloy mimicking a commercial super duplex stainless steel (SDSS) alloy, in order to study precipitation and growth of sigma phase under linear continuous cool…
View article: Effect of solution treatment on spinodal decomposition during aging of an Fe-46.5 at.% Cr alloy
Effect of solution treatment on spinodal decomposition during aging of an Fe-46.5 at.% Cr alloy Open
Spinodal decomposition is a key phase transition in advanced materials and a significant effort is paid to the quantitative modeling of the phenomenon. The initial materials condition is often assumed to be random during modeling, but this…