FactSage thermochemical software and databases, 2010–2016

The FactSage computer package consists of a series of information, calculation and manipulation modules that enable one to access and manipulate compound and solution databases. With the various modules running under Microsoft Windows® one can perform a wide variety of thermochemical calculations and generate tables, graphs and figures of interest to chemical and physical metallurgists, chemical engineers, corrosion engineers, inorganic chemists, geochemists, ceramists, electrochemists, environmentalists, etc. This paper presents a summary of the developments in the FactSage thermochemical software and databases during the last six years. Particular emphasis is placed on the new databases and developments in calculating and manipulating phase diagrams.     

FACTPACK — plotting and communications software for thermochemical calculations

FACTFACK — the F*A*C*T Plotting And Communications Kit, is a program developed for the IBM-PC, which enables you to communicate along a phone line and interact with a distant database. In addition, FACTPACK enables you to download and store the results of the calculations, and then regenerate the calculated tables, figures and phase diagrams on the PC screen or on a HP-plotter or LaserJet printer. Although developed for the F*A*C*T thermochemical system, in principle FACTPACK could be used with any thermochemical database or private software. This paper describes FACTPACK and illustrates some of the more important features of the software including the generation of predominance area diagrams, Pourbaix diagrams, binary and ternary phase diagrams as well as the special editing capabilities.     

GEMINI — DiagPlot: 2D & 3D ternary phase diagrams

GEMINI is the Gibbs Energy Minimizer of ThermoSuite, a package of chemoinformatics devoted to thermodynamics. In the last years a special effort was made to develop specific procedures to plot 2D & 3D ternary phase diagrams. The Diphasic Domain Approach Method allows us to plot 2D isobarothermic sections in ternary systems with efficiency and robustness. The technique of regular meshing applied to the extremities of the conodes of a set of such isobarothermic ternary sections allows us to go for a trip in the third dimension, giving a deeper understanding of ternary phase diagrams by adding a visual 3D approach.     

Property evaluation in The Expert System for Thermodynamics (“TEST”) web application

Ever since its release, TEST has found use as thermodynamic courseware in many universities around the world. TEST offers web-based analysis tools–java applets called daemons–for property evaluation of working substances, energy, entropy, and exergy analysis of generic open and closed systems, IC engines, gas and vapor power cycles, refrigeration, HVAC, combustion, chemical equilibrium, and gas dynamics. Other modules of TEST include animations, problems, examples, and system navigations that are closely integrated with the daemon module to create a comprehensive analysis tool for engineering thermodynamics. In this paper the methodology of thermodynamic state evaluation by TEST is discussed with several examples.     

Thermodynamic assessment of the Be–Pu and Cd–Pu systems

Thermodynamic assessment of Be–Pu and Cd–Pu systems has been developed with the application of the CALPHAD (Calculation of Phase Diagrams) method, which is established on experimental data including thermodynamic properties and phase equilibria. The Gibbs free energies of the liquid, fcc, hcp, αPu, βPu, γPu, δPu, δ′Pu, and εPu phases were described by the subregular solution model with the Redlich–Kister equation, and those of the intermetallic compounds in the Be–Pu and Cd–Pu binary systems were described by the sublattice model. A set of thermodynamic parameters was derived for describing the Gibbs free energies of solution phases and intermetallic compounds in the Be–Pu and Cd–Pu binary systems. Calculated phase equilibria and thermodynamic parameters are in good agreement with experimental data.     

Expert simulation systems—recent developments and applications in flexible manufacturing systems

Flexible Manufacturing Systems (FMS), as a class of automated production systems, are being implemented to increase the flexibility and productivity of discrete part manufacturing. Today, as a result of on-going advances and developments in hardware, this technology is not only becoming more complex to control, but also presenting a number of decision problems to be solved, which, in turn, increases the pressure on both the researchers and practitioners to develop better software algorithms in order to use these extensive hardware systems efficiently.

In the recent literature on FMS, planning problems are classified into strategic, tactical, and operational areas. Each area has been also studied extensively and several solution approaches have been proposed ranging from analytical techniques to simulation and expert systems.

The objective of this paper is to review the recent developments in simulation and to discuss the role of Expert Simulation Systems (ESS) in FMS by identifying possible future research areas.     

Standardization in IT — current developments and users'' response

The paper emphasises the importance of standards to users to enable them to communicate change or upgrade hardware and software incrementally and exercise real freedom of choice of supplier.

Whilst the Open Systems Interconnection architecture is a useful development it is argued that it covers only a part of the problem and even there a great deal of further work is needed if the objectives desired by users are to be achieved.

The General Motors MAP and Boeing TOP initiatives indicate the influence which can be exerted by large users but international co-operation among users is essential if the technical commercial and political pressures are to be properly co-ordinated to enable users to achieve the benefits which standardisation could provide.     

Thermodynamic modeling of the yttrium–oxygen system

The updated thermodynamic evaluation of the yttrium–oxygen (Y–O) system is presented. Thermodynamic model parameters of all phases, i.e., liquid, α$\alpha$-Y, β$\beta$-Y, α$\alpha$- Y ₂O₃ and β$\beta$- Y ₂O₃, have been derived by the least-squares minimization procedure using Thermo-Calc^®software. The backward compatibility of the refined parameters with experimental data has been demonstrated by calculation of phase and property diagrams.     

Coupled phase diagrams and thermochemical data for transition metal binary systems — V

A data base covering the transition metals has been developed which permits coupling of thermochemical and phase diagram data and can readily be employed to compute ternary and higher order systems. The current paper, which is part of a series, details the following ten binary systems: aluminum-titanium, chromium-aluminum, aluminum-manganese, iron-aluminum, cobalt-aluminum, aluminum-nickel, aluminum-copper, niobium-aluminum, molybdenum-aluminum and tungsten-aluminum, thus bringing the total of such systems covered to fifty seven. This paper together with past and projected contributions will cover other binary members in order to permit calculation of a sufficiently wide range of ternary systems.     

Automotive Powertrain Control — A Survey

This paper surveys recent and historical publications on automotive powertrain control. Control‐oriented models of gasoline and diesel engines and their aftertreatment systems are reviewed, and challenging control problems for conventional engines, hybrid vehicles and fuel cell powertrains are discussed. Fundamentals are revisited and advancements are highlighted. A comprehensive list of references is provided.     

A generalized computational interface for combined thermodynamic and kinetic modeling

The computational interface developed by Huang et al. (2008) [Z. Huang, P.P. Conway, R.C. Thomson, A.T. Dinsdale, J.A.J. Robinson, CALPHAD 32 (2008) 129-134] has been extended and generalized in different programming and modeling environments, which includes C, Fortran, Python and Java besides MATLAB and COMSOL Multiphysics. The generalized computational interface can be used to integrate various software packages for materials and process modeling into one programming platform, within which complicated modeling processes beyond the capability of these software packages can be achieved, such as combined thermodynamic and kinetic modeling, microstructural morphology evolution modeling for systems with arbitrary geometries and microstructure-based property prediction. The interface is applicable to all software packages that provide a dynamic-link library or DLL and the incorporation of Thermo-Calc and MTDATA are introduced in this paper. Several application examples utilizing the thermodynamic data of a Cu-Sn binary alloy system and an Fe-Cr-C ternary system are presented. In addition, modeling of solidification, using both a phase field and a phase field crystal models with the finite element method, are conducted within the integrated platform.     

通用Gibbs反应器的机理建模和求解方法

Gibbs反应器是一种虚拟设备,它不考虑具体的反应过程和机理,只考虑在达到热力学平衡,即达到质量平衡和能量平衡时Gibbs自由能最小的状态。Gibbs反应器非常适用于反应机理复杂,反应过程众多或者反应机理耦合严重的情况。利用机理建模技术和传统优化方法拉格朗日-牛顿法建立通用的Gibbs反应器模型,用于描述煤制甲醇生产过程硫回收工段的反应过程,并将其结果同Aspen Plus中标准Gibbs反应器的计算结果进行了比较。