As with many computational models and/or tools the time, resources, and monetary cost from modeling as opposed to experimentation can be drastically reduced. Quantitative knowledge of the effects associated with the variation of chemical elements (and their respective alloying content) has on predicted phases and properties can further help optimize material design and can be carried out by developing and applying the elemental impact factor (, For example, if a manufactured part is observed to fail due to crack initiations at a known phase (or multiple phases), the, Numerous software packages utilize the CALPHAD (“CALculation of PHAse Diagrams”) approach commonly associated with modern thermodynamic modeling [, JMatPro is the only software package that was utilized during the course of this work that easily considers both thermodynamics and kinetics. Two of the most common optimization programs are “PARROT” and “Lukas” and make up the brains, so to speak, of two of the most common commercially available CALPHAD-based software packages, Thermo-Calc and JMatPro, respectively. The solution heat treatment step has a goal similar to homogenization—to form a uniform solid solution—though the solution step brings the alloy closer to completion of this goal than that of homogenization. ; visualization, B.C.S. Computationally designed materials are a significant improvement over the more common and resource-intensive experimental approach to materials design by way of trial and error. Further, The kinetic software, identified as TC-PRISMA, was used to calculate the metastable phase fractions and precipitate diameters. Alloy design (i.e., selecting the chemical composition and optional heat treatment) can be used to develop materials with a desired set of mechanical properties. Section Introduction. Each package also has its own error minimization algorithms that are used to combine experimental data with theoretical data. Updated Impact Factors for MDPI Journals. ; methodology, B.C.S. Kroupa, A. Modelling of phase diagrams and thermodynamic properties using Calphad method—Development of thermodynamic databases. Luo, A.A. Material design and development: From classical thermodynamics to CALPHAD and ICME approaches. Furthermore, in so far as the EIF has been defined herein, one must also keep in mind the fact that the change in alloying elemental content for a given constituent within an alloy is accounted for by way of varying the base or matrix materials content. In many cases, the initial wt.% of a given phase may not be zero, which is exemplified below. those of the individual authors and contributors and not of the publisher and the editor(s). As a result, the −99 wt.% minimal boundary condition is to be interpreted such that the initial elements content would be the average value less the quantity of 99% of the average value. It should be noted that the unit expressed as weight percent of both element and phase was chosen in this study, but atom and mole percent are equally valid. JMatPro also calculates equilibrium and non-equilibrium solidification and phase transformation behavior. Beneficial phases may be formed by the addition, or even elimination, of other alloying elements in accordance with the EIF methods framework. Time–temperature–transformation (TTT) and CCT diagrams are also calculated in JMatPro using the Johnson–Mehl–Avrami equation as a foundation. Energies Announcements from www.mdpi.com. ; Olson, G.B. Effects on precipitate amount, size, nucleation rate, critical radius, and nuclei density can be effectively predicted via EIF inspection too. Chen, H.-L.; Chen, Q.; Bratberg, J.; Engström, A. That being said, in 1957, Dantzig et al. Muggianu, Y.M. Desired phases or properties may be produced by adding elements with a positive elemental impact factor, while deleterious phases or undesired properties may be reduced by adding elements with a negative elemental impact factor. The annealing step is used to relieve residual stresses induced during forming by softening the material; the goal of this is to make the material easier to work with during subsequent forming processes. and D.L.C. MDPI is a company registered in Basel, Switzerland, No. Veljka Dugoševića 54 Simply put, the CALPHAD approach utilizes the minimization of a system’s GFE to determine a universal equilibrium. For the formation of desired phases, elements with a positive EIF can be increased to promote the amount of the desired phase. Each commercially available software package has its own proprietary method for determining the boundary conditions within a user-defined tolerance. This is achieved via the employment of the Langer–Schwartz theory and the Kampmann–Wagner numerical method for multicomponent and multiphase systems. Mdpi was included on jeffrey beall s list of predatory open access publishing. One may now easily appreciate the opposite case concerned with +99 wt.% rather than −99 wt.%. We are pleased to report the 2016 … With respect to the thermodynamic and kinetic software packages of specific relevance, JMatPro, by Sente Software, uses vast thermodynamic and kinetic databases to calculate stable and metastable equilibrium phases and resulting mechanical, chemical, physical, and thermophysical properties. Diversity is due to receive first Journal Impact Factor based on Web of Science data in the next release of the Journal Citation Reports in mid-2019. The properties calculations were made in JMatPro, version 8, using their magnesium and aluminum databases. Metastable phases can be studied as a function of composition and heat treatment conditions, times and temperatures. Using JMatPro to model materials properties and behavior. Guo, Z.; Saunders, N.; Miodownik, P. Prediction of Room Temperature Mechanical Properties in Aluminium Castings. Articles published in 2018 in MDPI journals account for 18.8% of articles published in gold Open Access journals covered in the JCR (59,480 articles out of 316,570 published in Open Access journals). This is particularly true for kinetic models of multicomponent systems, especially for alloys with upwards of nine elements. This is especially beneficial in cases where undesired phases are caused by the presence of impurity elements which cannot be removed from the alloy. Some comments about practical applications of the EIF are listed below: When phases are identified as deleterious to a materials system by reducing its performance, elements with a negative EIF (meaning the addition of that element decreases the amount of phase under investigation) could be added to the system. Adiabatic calorimeters are used to measure the heat absorbed or emitted by a sample when heated continuously in an adiabatic environment. An additional method for measuring enthalpies of transformation include differential scanning calorimetry (DSC) and differential thermal analysis (DTA). While specific details of the algorithms used are proprietary and maintained by the developers of JMatPro, they are similar to the thermodynamic excess functions used in multicomponent alloys. Incipient melting causes a decrease in properties but can be avoided through careful selection of treatment temperature and control of the heating rate. 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