中文簡介

工業(yè)過程的設(shè)計(jì)需要可靠的熱力學(xué)數(shù)據(jù)。CALPHAD（相圖和熱化學(xué)的計(jì)算機(jī)耦合）旨在通過開發(fā)代表不同相的熱力學(xué)性質(zhì)的模型來促進(jìn)計(jì)算熱力學(xué)，該模型允許從二元和三元子系統(tǒng)的熱力學(xué)性質(zhì)預(yù)測(cè)多組分系統(tǒng)的性質(zhì)，對(duì)數(shù)據(jù)及其內(nèi)部結(jié)構(gòu)進(jìn)行臨界評(píng)估。將rpo轉(zhuǎn)換為自一致的數(shù)據(jù)庫，開發(fā)優(yōu)化和導(dǎo)出熱力學(xué)參數(shù)的軟件，開發(fā)和使用數(shù)據(jù)庫進(jìn)行計(jì)算，以提高對(duì)各種工業(yè)和技術(shù)過程的理解。這項(xiàng)工作是通過卡爾法德期刊及其年度會(huì)議傳播的。歡迎在這些和相關(guān)領(lǐng)域，特別是第一原理計(jì)算領(lǐng)域、熱化學(xué)和相平衡數(shù)據(jù)的實(shí)驗(yàn)測(cè)量、相轉(zhuǎn)換以及卡爾法德工作所基于或使用的工藝和材料設(shè)計(jì)方面做出高質(zhì)量的貢獻(xiàn)。

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英文簡介

The design of industrial processes requires reliable thermodynamic data. CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry) aims to promote computational thermodynamics through development of models to represent thermodynamic properties for various phases which permit prediction of properties of multicomponent systems from those of binary and ternary subsystems, critical assessment of data and their incorporation into self-consistent databases, development of software to optimize and derive thermodynamic parameters and the development and use of databanks for calculations to improve understanding of various industrial and technological processes. This work is disseminated through the CALPHAD journal and its annual conference. Contributions of high quality in these and related fields, especially the fields of first-principles calculations, experimental measurements of thermochemical and phase equilibrium data, phase transformations, and the process and materials designs that the CALPHAD works are based on or used for, are welcome.