A critical thermodynamic assessment of the Mg–Ni, Ni–Y binary and Mg–Ni–Y ternary systems

A thorough review and critical evaluation of phase equilibria and thermodynamic data for the phases in the Mg–Ni–Y ternary system have been carried out over the entire composition range from room temperature to above the liquidus. This system is being modeled for the first time using the modified quasichemical model which considers the presence of short range ordering in the liquid. The Gibbs energies of the different phases have been modeled, and optimized model parameters that reproduce all the experimental data simultaneously within experimental error limits have been obtained. For the liquid phases, the modified quasichemical model is applied. A sublattice model within the compound-energy formalism is used to take proper account of the structures of the binary intermediate solid solutions. The Mg–Ni and Ni–Y binary systems have been re-optimized based on the experimental phase equilibrium and thermodynamic data available in the literature. The optimized thermodynamic parameters for the Mg–Y system are taken from the previous thermodynamic assessment of the Mg–Cu–Y system by the same authors. The constructed database has been used to calculate liquidus projection, isothermal and vertical sections which are compared with the available experimental information on this system. The current calculations are in a good agreement with the experimental data reported in the literature.     

The characteristics of a “stop–flow” mode of sensor array operation using data with the best classification performance

The paper presents an approach to characterizing a “stop–flow” mode of sensor array operation. The considered operation mode involves three successive phases of sensors exposure: flow (in a stream of measured gas), stop (in zero flow conditions) and recovery (in a stream of pure air). The mode was characterized by describing the distribution of information, which is relevant for classification of measured gases in the response of sensor array. The input data for classifier were the sets of sensors output values, acquired in discrete time moments of the measurement. Discriminant Function Analysis was used for data analysis. Organic vapours of ethanol, acetic acid and ethyl acetate in air were measured and classified. Our attention was focused on data sets which allowed for 100% efficient recognition of analytes. The number, size and composition of those data sets were examined versus time of sensor array response. This methodology allowed to observe the distribution of classification-relevant information in the response of sensor array obtained in “stop–flow” mode. Hence, it provided for the characterization of this mode.     

“Graphical” Jogthrough: expert based methodology for user interface evaluation, applied in the case of an educational simulation interface

“Walkthrough” and “Jogthrough” techniques are well known expert based methodologies for the evaluation of user interface design. In this paper we describe the use of “Graphical” Jogthrough method for evaluating the interface design of the Network Simulator, an educational simulation program that enables users to virtually build a computer network, install hardware and software components, make the necessary settings and test the functionality of the network. Graphical Jogthrough is a further modification of a typical Jogthrough method, where evaluators' ratings produce evidence in the form of a graph, presenting estimated proportion of users who effectively use the interface versus the time they had to work with it in order to succeed effectiveness. We comment on the question: “What are the possible benefits and limitations of the Graphical Jogthrough method when applied in the case of educational software interface design?” We present the results of the evaluation session, and concluding from our experience we argue that the method could offer designers quantitative and qualitative data for formulating a useful (though rough in some aspects) estimation about the novice–becoming–expert pace that end users might follow when working with the evaluated interface.     

A thermodynamic description of the Al–Ca–Zn ternary system

A comprehensive thermodynamic database of the Al–Ca–Zn ternary system is presented for the first time. Critical assessment of the experimental data and re-optimization of the binary Al–Zn and Al–Ca systems have been performed. The optimized model parameters of the third binary system, Ca–Zn, are taken from the previous assessment of the Mg–Ca–Zn system by the same authors. All available as well as reliable experimental data both for the thermodynamic properties and phase boundaries are reproduced within experimental error limits. In the present assessment, the modified quasichemical model in the pair approximation is used for the liquid phase and Al_FCC phase of the Al–Zn system to account for the presence of the short-range ordering properly. Two ternary compounds reported by most of the research works are considered in the present calculation. The liquidus projections and vertical sections of the ternary systems are also calculated, and the invariant reaction points are predicted using the constructed database.     

Thermodynamic assessments of binary phase diagrams in organic and polymeric systems

The Sanchez–Lacombe (SL) model and the Flory–Huggins model were used for the calculation of binary phase diagrams in organic and polymer systems, respectively. The thermodynamic parameters of the liquid and gas phases in acetone–carbon disulfide (CS₂), butane–heptane, cyclohexane–aniline systems, and liquid phases in polystyrene–polybutadiene and polystyrene–bisphenol A poly-carbonate systems were optimized, based on the experimental data. The calculated results with various pressures are in good agreement with the experimental data. It is hoped that this method will be widely applied in the prediction of binary phase diagrams in organic and polymer systems.     

Thermodynamic modeling of the Sn–V binary system

The Sn–V binary system was thermodynamically modeled using the CALPHAD approach combined with first-principles calculations. The predicted Gibbs free energy of the end-members in sublattice models of “ V ₃Sn” phase by the first-principles calculations was used to describe the lattice stabilities. A set of thermodynamic parameters for the Sn–V system was obtained using the PanOptimizer program in Pandat software. The calculated phase diagram and thermodynamic properties agree well with the reported experimental data.     

Thermodynamic modeling of the Mg–Ge–Pb system

All available thermodynamic and phase diagram data of the Mg–Ge and Mg–Pb binary systems, and the Mg–Ge–Pb ternary system have been critically evaluated and all reliable data have been simultaneously optimized to obtain one set of model parameters for the Gibbs energies of the liquid and all solid phases as functions of composition and temperature. The liquid phase was modeled using the Modified Quasichemical Model in order to describe the strong ordering in Mg–Ge and Mg–Pb liquid. Mg₂Ge–Mg₂Pb solid solution phase was modeled with consideration of a solid miscibility gap. All calculations were performed using the FactSage thermochemical software.     

Thermodynamic assessment of the Si–N system

Motivated by the thermodynamic assessment of the Ga–N and In–N binaries, the thermodynamic parameters of the Si–N system are optimized in a similar way. The intermetallic compound Si₃N₄ is treated as stoichiometric and the terminal solution phase diamond_Si as the pure diamond_Si. The liquid solution phase is assumed to be a substitutional solution with Redlich–Kister formula for the expression of its excess Gibbs energy. The fugacity of nitrogen is considered when describing the behavior of the gas phase, especially with high pressure. The complete T–x phase diagram for the Si–N binary system is given. In this optimization a consistent thermodynamic data set for the Si–N system is obtained by means of CALPHAD (CALculation of PHAse Diagrams) method. The calculation results agree well with experiments.     

Thermodynamic and ab initio investigation of the Cu–Dy system

A combined ab initio and thermodynamic study of the Cu–Dy system has been performed and a self-consistent thermodynamic database has been obtained. Density functional theory has been applied by using the VASP code in order to obtain the enthalpy of formation at 0 K of intermetallic compounds. Experimental information on the Cu–Dy phase diagram and thermodynamic properties of its alloys have been collected. Using these data, optimized parameters have been obtained by applying the CALPHAD approach. The present results reproduce the experimental data available reasonably well, although some features of the Cu–Dy system need to be further clarified.     

Thermodynamic evaluation of Cu– system based on newly determined Gibbs energy of formation of

Thermodynamic evaluation of Cu–Cu₃P system has been conducted by applying subregular solution model with Gibbs energy of Cu₃P formation that was newly determined by means of triple Knudsen cell mass spectrometry. Both the calculated vapor pressure of phosphorus and phase diagram of Cu–P system are excellently consistent with the literature data in the composition range of Cu–Cu₃P, indicating that there is no significant thermodynamic inconsistency between the present work based on the Gibbs energy of Cu₃P formation determined and the literature data.     

Thermodynamic modeling of the C–Pu–U system

The ternary C–Pu–U system is thermodynamically assessed to pursue the development of a thermodynamic database for future nuclear fuels. The substitution model was used for the liquid phase, and a two-sublattice model for the PuC–UC monocarbide, PuC₂–UC₂ dicarbide and Pu₂C₃–U₂C₃ sesquicarbide phases. Ternary interaction parameters were adjusted on the experimental information for the phase relationships. Isoplethal and isothermal ternary sections, as well as some liquidus temperatures are calculated and compared with the experimental data. The overall agreement is discussed, and shows that experimental uncertainties still remain.     

Extensions to “Output prediction under scarce data operation: control applications”

Albertos et al. (Automatica, 35 (1999) 1671–1681), proposed a simple and computationally cheap output estimation algorithm for systems where some output data is missing. In the original paper, a stability analysis of the algorithm is provided for the special case that every Nth sample of the output is observed. We here show how the stability can be analysed for arbitrary periodical missing data patterns.     

Thermodynamic assessments of the Ni–Pt and Al–Ni–Pt systems

The Ni–Pt system is assessed using the CALPHAD method. The four fcc-based phases, i.e. disordered solid solution phase, Ni₃Pt–L1₂, NiPt–L1₀ and NiPt₃–L1₂, are described by a four-sublattice model. The calculated thermodynamic properties and order/disorder phase transformations are in good agreement with the experimental data. In order to facilitate the assessment, first-principles pseudopotential calculations are also performed to calculate the enthalpy of formation at 0 K, and comparison with the assessed values is discussed. By combining the assessments of Al–Ni and Al–Pt, the Al–Ni–Pt ternary system is assessed within a narrow temperature range, focusing on the fcc-based phases and their phase equilibria with B2 phase.     

MCLP-based methods for improving “Bad” catching rate in credit cardholder behavior analysis

Cardholders’ behavior prediction is an important issue in credit card portfolio management. As a promising data mining approach, multiple criteria programming (MCLP) has been successfully applied to classify credit cardholders’ behavior into two groups. In order to better control credit risk for financial institutes, this paper proposes three methods based on MCLP to improve the “Bad” catching accuracy rate. One is called MCLP with unbalanced training set selection, the second is called fuzzy linear programming (FLP) method with moving boundary, and the third is called penalized multi criteria linear programming (PMCLP). The experimental examples demonstrate the promising performance of these methods.     

Thermodynamic assessment of the Molybdenum–Rhenium system

A thermodynamic optimization of the Mo–Re system by the Calphad method is proposed, taking into account new experimental data obtained in this work. According to recent crystal chemistry work, the χ and σ Frank–Kasper phases were modeled using two independent sublattices of variable occupation. This was made possible by including experimental site fractions in the different sublattices as input data for the parameter optimization. A consistent set of parameters is proposed. Good agreement is found between calculated and selected experimental values for different kinds of data: phase diagram, thermodynamic and crystallographic data.     

“She is just stupid”—Analyzing user–agent interactions in emotional game situations

A multiplayer dice game was realized which is played by two users and one embodied conversational agent. During the game, the players have to lie to each other to win the game and the longer the game commences the more probable it is that someone is lying, which creates highly emotional situations. We ran a number of evaluation studies with the system. The specific setting allows us to compare user–user interactions directly with user–agent interactions in the same game. So far, the users’ gaze behavior and the users’ verbal behavior towards one another and towards the agent have been analyzed. Gaze and verbal behavior towards the agent partly resembles patterns found in the literature for human–human interactions, partly the behavior deviates from these observations and could be interpreted as rude or impolite like continuous staring, insulting, or talking about the agent. For most of these seemingly abusive behaviors, a more thorough analysis reveals that they are either acceptable or present some interesting insights for improving the interaction design between users and embodied conversational agents.     

Ab initio calculation of the BCC Fe–Al–Mo (Iron–Aluminum–Molybdenum) phase diagram: Implications for the nature of the phase

The metastable phase diagram of the BCC-based ordering equilibria in the Fe–Al–Mo system has been calculated via a truncated cluster expansion, through the combination of Full-Potential-Linear augmented Plane Wave (FP-LAPW) electronic structure calculations and of Cluster Variation Method (CVM) thermodynamic calculations in the irregular tetrahedron approximation. Four isothermal sections at 1750 K, 2000 K, 2250 K and 2500 K are calculated and correlated with recently published experimental data on the system. The results confirm that the critical temperature for the order–disorder equilibrium between Fe₃Al–D0₃ and FeAl–B2 is increased by Mo additions, while the critical temperature for the FeAl–B2/A2 equilibrium is kept approximately invariant with increasing Mo contents. The stabilization of the Al-rich A2 phase in equilibrium with overstoichiometric B2–(Fe,Mo)Al is also consistent with the attribution of the A2 structure to the τ₂ phase, stable at high temperatures in overstoichiometric B2–FeAl.