Computational File Repository: Recent submissions
Now showing items 41-60 of 150
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Thermodynamic analysis of the W–Co–Cr system supported by ab initio calculations and verified with quaternary data
The present work aims at assessing the W–Co–Cr system with focus on including the ternary R-phase in the thermodynamic description. Enthalpies of formation at 0 K of all considered R-phase end-members are calculated using ... -
Thermodynamic modeling of the Co–Hf system supported by key experiments and first-principles calculations
Phase equilibria and thermodynamic properties of the Co–Hf system were investigated via calorimetric measurements, first-principles calculations and thermodynamic modeling. Heat contents of Co2Hf and CoHf2 were measured ... -
An improved thermodynamic modeling of the Fe–Cr system down to zero kelvin coupled with key experiments
A thermodynamic modeling of the Fe–Cr system down to 0 K is performed on the basis of our recent comprehensive review of this binary system [W. Xiong, M. Selleby, Q. Chen, J. Odqvist, Y. Du, Evaluation of phase equilibria ... -
Thermodynamic modeling of the V–Cr–Si system
In the present work, an assessment of the V–Cr–Si system was done. Mainly based on previously ternary experimental data on the isothermal section at 1200 °C and on the liquid–solid equilibria, a thermodynamic modeling of ... -
A contribution to the Ni-based mobility database: Fcc Ni–Fe–Ti ternary alloy
In order to establish a general Ni-based mobility database, diffusion couples for Ni–Fe–Ti ternary systems are prepared, all of which are annealed at 1573 K for 50 h. Interdiffusion coefficients are retrieved from the ... -
Solution-based thermodynamic modeling of the Ni–Ta and Ni–Mo–Ta systems using first-principle calculations
Solution-based thermodynamic descriptions of the Ni–Ta and Ni–Mo–Ta systems are developed with supporting first-principles calculations and reported experimental data for parameter evaluation. For the Ni–Ta system, the ... -
CALPHAD description of the Mo–Re system focused on the sigma phase modeling
The phase equilibria and thermodynamic properties of the Mo–Re system are studied by combining first-principle and CALPHAD approach. The mixing enthalpies in the bcc and hcp solution phases are estimated by first-principle ... -
Thermodynamics of Ti–Ni shape memory alloys
The thermodynamics of the Ti–Ni system are reviewed, and CALPHAD descriptions of metastable intermetallic phases are presented. These phases play an important role as precipitates in shape memory alloys. Metastable Ti3Ni4 ... -
Phase stability and thermodynamic modeling of the Re–Ti system supplemented by first-principles calculations
A new thermodynamic description of the Re–Ti binary system has been developed by complimenting the CALPHAD modeling technique with first-principles calculations based on density functional theory. Finite temperature ... -
Thermodynamic assessment of the Co-Mo system
Experimental thermochemical and phase diagram data for the Co-Mo system were assessed. A consistent thermodynamic description, using a Redlich-Kister model for the solution phases and sublattice and line-compound models ... -
A thermodynamic evaluation of the Cr-Ni-W system
An evaluation of the Cr-Ni-W system has been made using a magnetic subregular model for the interstitial solution phases, a multi-sublattice model for the intermetallic phases and an ordinary subregular solution model for ... -
A thermodynamic description of the Ni–Al–Cr–Re system
Thermodynamic properties of the Ni–Re binary system were analyzed using thermodynamic models for the Gibbs energy of individual phases of the system. The model parameters were optimized from limited experimental phase ... -
Experimental and theoretical study of the phase equilibria in the fe-ni-w system
Experimental data on the Fe-Ni-W phase diagram have been obtained at 1273, 1373, 1473, 1573, and 1673 K by means of the diffusion-couple technique and electron microprobe analysis. These data were combined with selected ... -
An optimized diffusion database for the disordered and ordered bcc phases in the binary Fe–Ti system
An assessed mobility database for the disordered A2-bcc and ordered bcc-B2 phases in the binary Fe–Ti system has been constructed using the model of Helander and Ågren [T. Helander, J. Ågren, A phenomenological treatment ... -
A thermodynamic evaluation of the Mo-Ni system
A thermodynamic evaluation of the Mo-Ni system is presented. A set of parameters values describing the Gibbs energy of each phase is given. Calculated quantities are compared with experimental data, and the agreement is ... -
Thermodynamic assessment of the Ni-Ti phase diagram
A new assessment of the thermodynamic properties of the stable phases of the Ni-Ti system is presented, based on the experimental thermochemical and phase diagram data from the literature. Suitable sublattice models are ... -
The influence of magnetic and chemical ordering on the phase diagram of Cr–Fe–Ni
A thermodynamic dataset for the ternary system Cr–Fe–Ni which has been reported in the literature for the range from medium to high temperatures has been supplemented with datasets from the binary sub-systems at lower ... -
Thermodynamic assessment of the ordered B2 phase in the Ti–V–Cr–Al quaternary system
Thermodynamic assessment of the ordered B2 phase in the quaternary Ti–V–Cr–Al system is carried out. A set of self-consistent thermodynamic parameters is presented. A two-sublattice model (Al,Cr,Ti,V )0.5: (Al,Cr,Ti,V )0.5 ... -
Thermodynamic evaluation of the Al–V–C system
The Al–V–C system contains the two ternary compounds V2AlC and V4AlC3 which are of considerable interest for high-temperature applications. The system is so far rather sparsely investigated experimentally and melting ... -
Assessment of the Re–Ta binary system
Using the CALPHAD method, the thermodynamic properties of each phase of the Re–Ta system were optimized using the experimental information on the phase diagram and the thermochemical quantities. A consistent set of parameters ...