Databases for Computational Thermodynamics and Diffusion Modeling

机译：计算热力学和扩散模型的数据库

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Databases for computational thermodynamics and diffusion modeling can be applied to predict phase diagrams for alloy design and alloy behavior during processing and service. Databases that are currently available to scientists, engineers and students need to be expanded and improved. The approach of the workshop was to first identify the database and information delivery tool needs of industry and education. The workshop format was a series of invited talks given to the group as a whole followed by general discussions of needs and benefits to provide a roadmap of future activities.

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作者
Kattner, U. R.; Boettinger, W. J.; Morral, J. E.;
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年度 2002
页码 p.1-134
总页数 134
原文格式 PDF
正文语种 eng
中图分类工业技术;
关键词
Thermodynamics; Computations; Diffusion;

机译：热力学;计算中;扩散;

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专利

1. Databases for Computational Thermodynamics and Diffusion Modeling [J] . Ursula R. Kattner, John E. Morral, William J. Boettinger Journal of Phase Equilibria . 2003,第5期

机译：计算热力学和扩散模型数据库
2. Applications of Computational Thermodynamics: Groups 4 and 5: Use of thermodynamic software in process modelling and new applications of thermodynamic calculations [J] . Kattner UR., Hahn I., Schmid-Fetzer R., Calphad: Computer Coupling of Phase Diagrams and Thermochemistry . 2000,第1期

机译：计算热力学的应用：第4组和第5组：在过程建模和热力学计算的新应用中使用热力学软件
3. Thermodynamic Functions of Molecular Conformations of (2-Fluoro-2-phenyl-1-ethyl)ammonium Ion and (2-Hydroxy-2-phenyl-1-ethyl)ammonium Ion as Models for Protonated Noradrenaline and Adrenaline: First-Principles Computational Study of Conformations and Thermodynamic Functions for the Noradrenaline and Adrenaline Models [J] . DongJin R. Lee, Natalie J. Galant, Hui Wang, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2009,第11期

机译：（2-氟-2-苯基-1-乙基）铵离子和（2-羟基-2-苯基-1-乙基）铵离子的分子构型作为质子化去甲肾上腺素和肾上腺素的模型的热力学功能：第一性原理计算研究肾上腺素和肾上腺素模型的构象和热力学函数
4. Development of NiO-CaO-MgO-SiO2 thermodynamic database using experimental and thermodynamic modelling approaches with focus on NiO-MgO-SiO2 and NiO-CaO-SiO2 systems [C] . Jiang Chen, Viktoria Prostakova, Evgueni Jak, Ninth international conferece on molten slags, fluxes and salts . 2012

机译：使用实验和热力学建模方法开发NiO-CaO-MgO-SiO2热力学数据库，重点是NiO-MgO-SiO2和NiO-CaO-SiO2系统
5. A computational study of the effects of alloying elements on the thermodynamic and diffusion properties of Mg alloys [D] . Zhou, Bicheng. 2015

机译：合金元素对Mg合金热力学和扩散性能的计算研究
6. Solubility Hansen Solubility Parameters and Thermodynamic Behavior of Emtricitabine in Various (Polyethylene Glycol-400 + Water) Mixtures: Computational Modeling and Thermodynamics [O] . Faiyaz Shakeel, Nazrul Haq, Ibrahim A. Alsarra, 2020

机译：恩曲他滨在多种（聚乙二醇-400 +水）混合物中的溶解度汉森溶解度参数和热力学行为：计算模型和热力学
7. Database for computational thermodynamics and diffusion modeling: [O] . Ursula R Kattner, William J Boettinger, John E Morral 2002

机译：用于计算热力学和扩散模型的数据库：
8. Multi-Component Diffusion with Application To Computational Aerothermodynamics [R] . Sutton, K. , Gnoffo, P. A. 2004

机译：多组分扩散及其在计算气动热学中的应用

Databases for Computational Thermodynamics and Diffusion Modeling

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