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CALPHAD (method)
CALPHAD stands for ''Computer Coupling of Phase Diagrams and Thermochemistry'', a methodology introduced in 1970 by Larry Kaufman, originally known as ''CALculation of PHAse Diagrams''. An equilibrium phase diagram is usually a diagram with axes for temperature and composition of a chemical system. It shows the regions where substances or solutions (i.e. phases) are stable and regions where two or more of them coexist. Phase diagrams are a very powerful tool for predicting the state of a system under different conditions and were initially a graphical method to rationalize experimental information on states of equilibrium. In complex systems, computational methods such as CALPHAD are employed to model thermodynamic properties for each phase and simulate multicomponent phase behavior. The CALPHAD approach is based on the fact that a phase diagram is a manifestation of the equilibrium thermodynamic properties of the system, which are the sum of the properties of the individual phases. ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Slag
The general term slag may be a by-product or co-product of smelting (pyrometallurgical) ores and recycled metals depending on the type of material being produced. Slag is mainly a mixture of metal oxides and silicon dioxide. Broadly, it can be classified as ferrous (co-products of processing iron and steel), ferroalloy (a by-product of ferroalloy production) or non-ferrous/ base metals (by-products of recovering non-ferrous materials like copper, nickel, zinc and phosphorus). Within these general categories, slags can be further categorized by their precursor and processing conditions (e.g., blast furnace slags, air-cooled blast furnace slag, granulated blast furnace slag, basic oxygen furnace slag, and electric arc furnace slag). Slag generated from the EAF process can contain toxic metals, which can be hazardous to human and environmental health. Due to the large demand for ferrous, ferralloy, and non-ferrous materials, slag production has increased throughout the years des ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Thermodynamic Databases For Pure Substances
Thermodynamic databases contain information about List of thermodynamic properties, thermodynamic properties for substances, the most important being enthalpy, entropy, and Gibbs free energy. Numerical values of these thermodynamic properties are collected as tables or are calculated from thermodynamic datafiles. Data is expressed as temperature-dependent values for one mole of substance at the Standard temperature and pressure, standard pressure of 101.325 kPa (1 atm), or 100 kPa (1 bar). Both of these definitions for the Atmospheric pressure, standard condition for pressure are in use. Thermodynamic data Thermodynamic data is usually presented as a table or chart of function values for one mole of a substance (or in the case of the steam tables, one kg). A thermodynamic datafile is a set of equation parameters from which the numerical data values can be calculated. Tables and datafiles are usually presented at a standard pressure of 1 bar or 1 atm, but in the case of steam and ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computational Thermodynamics
Computational thermodynamics is the use of computers to simulate thermodynamic problems specific to materials science, particularly used in the construction of phase diagrams. Several open and commercial programs exist to perform these operations. The concept of the technique is minimization of Gibbs free energy of the system; the success of this method is due not only to properly measuring thermodynamic properties, such as those in the list of thermodynamic properties, but also due to the extrapolation of the properties of metastable allotropes of the chemical elements. History The computational modeling of metal-based phase diagrams, which dates back to the beginning of the previous century mainly by Johannes van Laar and to the modeling of regular solutions, has evolved in more recent years to the CALPHAD (CALculation of PHAse Diagrams). This has been pioneered by American metallurgist Larry Kaufman since the 1970s. Current state Computational thermodynamics may be considere ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Miedema%27s Model
Miedema's model is a semi-empirical approach for estimating the heat of formation of solid or liquid metal alloys and compounds in the framework of thermodynamic calculations for metals and minerals. It was developed by the Dutch scientist Andries Rinse Miedema (15 November 1933 – 28 May 1992) while working at Philips Natuurkundig Laboratorium. It may provide or confirm basic enthalpy data needed for the calculation of phase diagrams of metals, via CALPHAD or ab initio quantum chemistry methods. For a binary system composed by elements A and B, a generic Miedema Formula could be cast as \Delta H= f(ElementA,PhiA,nWSA,VA,ElementB.PhiB,nwSB,VB) where terms Phi and nwS are explained and reported below. For a binary system the physical picture could be simplified by considering a relatively simpler function of the difference of these three physical parameters \Delta H= f(PhiA-PhiB,nWSA-nWSB,VA-VB) resulting in a more complex form DeltaH = x (2*f BV ,alloy(2/3)*(-P*DeltaPhi^2+ ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Enthalpy Of Mixing
In thermodynamics, the enthalpy of mixing (also heat of mixing and excess enthalpy) is the enthalpy liberated or absorbed from a substance upon mixing. When a substance or compound is combined with any other substance or compound, the enthalpy of mixing is the consequence of the new interactions between the two substances or compounds. This enthalpy, if released exothermically, can in an extreme case cause an explosion. Enthalpy of mixing can often be ignored in calculations for mixtures where other heat terms exist, or in cases where the mixture is ideal. The sign convention is the same as for enthalpy of reaction: when the enthalpy of mixing is positive, mixing is endothermic, while negative enthalpy of mixing signifies exothermic mixing. In ideal mixtures, the enthalpy of mixing is null. In non-ideal mixtures, the thermodynamic activity of each component is different from its concentration by multiplying with the activity coefficient. One approximation for calculating t ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemical Potential
In thermodynamics, the chemical potential of a Chemical specie, species is the energy that can be absorbed or released due to a change of the particle number of the given species, e.g. in a chemical reaction or phase transition. The chemical potential of a species in a mixture is defined as the rate of change of Thermodynamic free energy, free energy of a thermodynamic system with respect to the change in the number of atoms or molecules of the species that are added to the system. Thus, it is the partial derivative of the free energy with respect to the amount of the species, all other species' concentrations in the mixture remaining constant. When both temperature and pressure are held constant, and the number of particles is expressed in moles, the chemical potential is the partial Molar concentration, molar Gibbs free energy. At chemical equilibrium or in phase equilibrium, the total sum of the product of chemical potentials and stoichiometric coefficients is zero, as the free en ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Aqueous Solution
An aqueous solution is a solution in which the solvent is water. It is mostly shown in chemical equations by appending (aq) to the relevant chemical formula. For example, a solution of table salt, also known as sodium chloride (NaCl), in water would be represented as . The word ''aqueous'' (which comes from ''aqua'') means pertaining to, related to, similar to, or dissolved in, water. As water is an excellent solvent and is also naturally abundant, it is a ubiquitous solvent in chemistry. Since water is frequently used as the solvent in experiments, the word solution refers to an aqueous solution, unless the solvent is specified. A ''non-aqueous solution'' is a solution in which the solvent is a liquid, but is not water. Characteristics Substances that are ''hydrophobic'' ('water-fearing') do not dissolve well in water, whereas those that are '' hydrophilic'' ('water-friendly') do. An example of a hydrophilic substance is sodium chloride. In an aqueous solution the hydrogen ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemical Composition
A chemical composition specifies the identity, arrangement, and ratio of the chemical elements making up a compound by way of chemical and atomic bonds. Chemical formulas can be used to describe the relative amounts of elements present in a compound. For example, the chemical formula for water is H2O: this means that each molecule of water is constituted by 2 atoms of hydrogen (H) and 1 atom of oxygen (O). The chemical composition of water may be interpreted as a 2:1 ratio of hydrogen atoms to oxygen atoms. Different types of chemical formulas are used to convey composition information, such as an empirical or molecular formula. Nomenclature can be used to express not only the elements present in a compound but their arrangement within the molecules of the compound. In this way, compounds will have unique names which can describe their elemental composition. Composite mixture The chemical composition of a mixture can be defined as the distribution of the individual substance ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Semiconductor
A semiconductor is a material with electrical conductivity between that of a conductor and an insulator. Its conductivity can be modified by adding impurities (" doping") to its crystal structure. When two regions with different doping levels are present in the same crystal, they form a semiconductor junction. The behavior of charge carriers, which include electrons, ions, and electron holes, at these junctions is the basis of diodes, transistors, and most modern electronics. Some examples of semiconductors are silicon, germanium, gallium arsenide, and elements near the so-called " metalloid staircase" on the periodic table. After silicon, gallium arsenide is the second-most common semiconductor and is used in laser diodes, solar cells, microwave-frequency integrated circuits, and others. Silicon is a critical element for fabricating most electronic circuits. Semiconductor devices can display a range of different useful properties, such as passing current more easil ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
