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Nonequilibrium statistical thermodynamics of thermally activated dislocation ensembles: part 1: subsystem reactions under constrained local equilibrium
This three-part paper lends new insight into the interpretation of internal state variable (ISV) theory and fundamentals of the behavior of thermally...
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Predicted Anode Arc Attachment by LTE (Local Thermodynamic Equilibrium) and 2-T (Two-Temperature) Arc Models in a Cascaded-Anode DC Plasma Spray Torch
In DC plasma spray torches, anode erosion is a common concern. It mainly depends on the heat flux brought by the arc and on the dimensions and...
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Gibbs Free Energy: Equilibrium and Dynamics
Equilibrium thermodynamics of Gibbs is sometimes referred to as “thermostatics”. This title reflects the essence of the formulated Gibbs...
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Modernist materials synthesis: Finding thermodynamic shortcuts with hyperdimensional chemistry
AbstractSynthesis remains a challenge for advancing materials science. A key focus of this challenge is how to enable selective synthesis,...
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Elemental partitioning and corrosion resistance of Ni–Cr alloys revealed by accurate ab-initio thermodynamic and electrochemical calculations
Elemental partitioning during thermal processing can significantly affect the corrosion resistance of bulk alloys operating in aggressive...
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Study on Equilibrium and Non-equilibrium Solidification of Boron-Containing High-Speed Tool Steel: Effect of Cooling Rate and Microstructure Investigation
This work intends to understand the microstructure evolution of new and enhanced boron-containing high-speed tool steel. The solidification reactions...
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Phase Equilibrium and High-Temperature Mechanical Properties of Nb–Si–X Ternary Alloys
Phase equilibrium of Nb–Si–X ternary alloys (X = Zr, Ta, Al) was predicted by thermodynamic calculations. Microstructure characterization and phase...
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High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials
Accurate prediction of thermodynamic properties requires an extremely accurate representation of the free-energy surface. Requirements are...
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Kinetic and energetic insights into the dissipative non-equilibrium operation of an autonomous light-powered supramolecular pump
Natural and artificial autonomous molecular machines operate by constantly dissipating energy coming from an external source to maintain a...
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Thermodynamic Aspects of the Cell
The variables such as temperature, concentration (more correctly, activity), nature of ions in electrolyte solutions dictate diverse phenomena viz....
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Thermodynamic and kinetic assessments in Co–Cr–Mn system using diffusion data
Atomic mobility and thermodynamic assessments of the fcc Co–Cr–Mn system were performed using the ternary diffusion data. Diffusion couples in the...
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Calculation of the Melting Temperatures of Alkali Metal Halides Using the Thermodynamic Perturbation Theory
AbstractA model is proposed to describe liquid–crystal phase equilibria in order to calculate the melting temperatures of ionic compounds. The...
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Theoretical study on tin oxide surface chemistry mechanism and thermodynamic properties for atomic layer deposition equipment optimization
In order to obtain the reaction mechanism and thermodynamic parameters on tin oxide surface chemistry, which provide theoretical data for atomic...
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High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications
Calculations of point defect energetics with Density Functional Theory (DFT) can provide valuable insight into several optoelectronic, thermodynamic,...
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Modeling of sorption isotherms and estimation of the thermodynamic properties of calcinated eggshell powder/clay composites
The main objective of this study was to understand and predict the evolution of physical, chemical, and mechanical properties of a new composite...
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Establishing Aluminum-Oxygen (Al-O) Equilibria in Liquid Iron at 1873 K: An Experimental Study and Thermodynamic Analysis
Aluminum-oxygen equilibria for varying concentration of aluminum (0.0008–23.35 wt pct) content have been established at 1873 K. The experiments were...
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Effects of local compositional and structural disorder on vacancy formation in entropy-stabilized oxides from first-principles
Entropic stabilization has evolved into a strategy to create new oxide materials and realize novel functional properties engineered through the alloy...
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Experimental Investigation and Thermodynamic Description of the Co–Nb–Zr System
The liquidus surface projection and isothermal sections at 1100 and 1000 °C of the Co–Nb–Zr system were constructed by analyzing the solidification...
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Phase equilibrium studies of titanomagnetite and ilmenite smelting slags
The phase equilibrium information of slag plays an important role in pyrometallurgical processes to obtain optimum fluxing conditions and operating...
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Methodology for Thermodynamic Analysis Coupled with Computational Fluid Dynamics Modeling for Casting a Novel Aluminum–Cerium Alloy
In this paper, we present the results of computational fluid dynamics (CFD) analysis to assess castability, porosity, molten metal fluidity and other...
