Calphad-computer Coupling of Phase Diagrams and Thermochemistry最新文献_第2页

Extending SLUSCHI for automated diffusion calculations 扩展SLUSCHI用于自动扩散计算

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2026-03-01 Epub Date: 2026-02-09 DOI: 10.1016/j.calphad.2026.102923

Qi-Jun Hong , Qing Chen , Ligen Wang , Dallin Fisher , Audrey CampBell , Si-Da Xue , Linqin Mu , Noemi Leick , Seetharaman Sridhar

{"title":"Extending SLUSCHI for automated diffusion calculations","authors":"Qi-Jun Hong , Qing Chen , Ligen Wang , Dallin Fisher , Audrey CampBell , Si-Da Xue , Linqin Mu , Noemi Leick , Seetharaman Sridhar","doi":"10.1016/j.calphad.2026.102923","DOIUrl":"10.1016/j.calphad.2026.102923","url":null,"abstract":"<div><div>We present an extension of the <span>SLUSCHI</span> package (Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces) to enable automated diffusion calculations from first-principles molecular dynamics. While the original <span>SLUSCHI</span> workflow was designed for melting temperature estimation via solid–liquid coexistence, we adapt its input and output handling to isolate the volume search stage and generate one production trajectory suitable for diffusion analysis. Post-processing tools parse <span>VASP</span> outputs, compute mean-square displacements (MSD), and extract tracer diffusivities using the Einstein relation with robust error estimates through block averaging. Diagnostic plots, including MSD curves, running slopes, and velocity autocorrelations, are produced automatically to help identify diffusive regimes. The method has been validated through representative case studies: self-diffusion in Al–Cu liquid alloys, sublattice melting in Li<sub>7</sub>La<sub>3</sub>Zr<sub>2</sub>O<sub>12</sub> and Er<sub>2</sub>O<sub>3</sub>, interstitial oxygen transport in bcc and fcc Fe, and oxygen diffusivity in Fe–O liquids with variable Si and Al contents. Viscosity and diffusivity are linked through the Stokes–Einstein relation, with composition dependence assessed via simple linear mixing. This capability broadens <span>SLUSCHI</span> from melting-point predictions to transport property evaluation, enabling high-throughput, fully first-principles datasets of diffusion coefficients and viscosities across metals and oxides.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"92 ","pages":"Article 102923"},"PeriodicalIF":1.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146184655","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Experimental investigation and thermodynamic assessment of the ternary Ti–Zr–Si system Ti-Zr-Si三元体系的实验研究与热力学评价

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2026-03-01 Epub Date: 2025-12-29 DOI: 10.1016/j.calphad.2025.102913

Zhe Yuan , Fali Liu , Hongyu Zhang , Yueyan Tian , Kaige Wang , Chenbo Li , Libin Liu , Ligang Zhang

引用次数: 0

Interdiffusion coefficients and atomic mobilities of Ti-rich Ti-Cr-Mo system 富钛Ti-Cr-Mo体系的相互扩散系数和原子迁移率

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2026-03-01 Epub Date: 2026-01-14 DOI: 10.1016/j.calphad.2026.102918

Jingjing Zhou , Kun Yang , Weimin Chen , Qianxin Long

引用次数: 0

Estimating phase boundaries using sampling and machine learning of derivatives of thermochemistry properties 利用热化学性质衍生物的采样和机器学习估计相界

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2026-03-01 Epub Date: 2026-01-21 DOI: 10.1016/j.calphad.2026.102920

Haojie Li , Guanglong Xu , Fuwen Chen , Zhuo Wang , Jiheng Fang , Yuwen Cui , Aimin Zhang

{"title":"Estimating phase boundaries using sampling and machine learning of derivatives of thermochemistry properties","authors":"Haojie Li , Guanglong Xu , Fuwen Chen , Zhuo Wang , Jiheng Fang , Yuwen Cui , Aimin Zhang","doi":"10.1016/j.calphad.2026.102920","DOIUrl":"10.1016/j.calphad.2026.102920","url":null,"abstract":"<div><div>We present a new Machine Learning (ML) scheme to build equilibrium phase boundaries of precious alloy systems via combining efficient sampling of the derivatives of thermochemistry properties and active learning iterations. We have taken full advantage of the domain-specific knowledge on thermodynamics of phase diagram that the thermochemistry properties of the system, such as chemical potential of the system and activity of particular component, etc., continuously changes with chemical compositions in a single-phase equilibrium region, however, the derivatives of the above thermochemistry properties with respect to chemical composition undergo abrupt changes at phase boundaries composition. We have employed the continuity of the thermochemistry derivatives as data features, reformulated them into restructured labels as inputs, utilized Support Vector Classification (SVC) as the optimal algorithm, and finally shaped a tentative ML model to estimate the phase boundaries on phase diagrams. The ML model has been optimized through parameter tuning based on Bayesian posterior distribution and active learning iterations. The uncertainties have been evaluated via confidential scores against the test dataset. The accuracy and the efficiency of the proposed ML method have been validated by reconstructing the Temperature-Composition (T-<em>x</em>) isopleth phase diagram of Pd-Pt binary and the compositional isothermal sections of Au-Ag-Ge ternary systems. The outstanding performance of the predictions underscores the effectiveness of integrating thermodynamic knowledge with ML techniques. It opens up a new way to determine phase boundaries directly based on the measurements of thermochemistry properties.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"92 ","pages":"Article 102920"},"PeriodicalIF":1.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034274","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Modelling the kinetics of bainite transformation with pre-existing martensite in High-Si steels 高硅钢中预先存在马氏体的贝氏体转变动力学模拟

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2026-03-01 Epub Date: 2025-12-08 DOI: 10.1016/j.calphad.2025.102898

Yong Li , Keming Mao , Shan Chen , Chenchong Wang , Wei Xu

{"title":"Modelling the kinetics of bainite transformation with pre-existing martensite in High-Si steels","authors":"Yong Li , Keming Mao , Shan Chen , Chenchong Wang , Wei Xu","doi":"10.1016/j.calphad.2025.102898","DOIUrl":"10.1016/j.calphad.2025.102898","url":null,"abstract":"<div><div>Bainite is a crucial microstructure in steel, and its transformation kinetics plays a key role in microstructural control and property optimisation. Conventionally, bainite formation initiates at austenite grain boundaries and continues through autocatalytic nucleation at the newly formed bainitic ferrite/austenite interfaces. However, recent studies have revealed that the presence of martensite prior to the austenite-to-bainite transformation can significantly alter the transformation behaviour. In this work, within the framework of the displacive mechanism, a new isothermal kinetic model is proposed by introducing the catalytic effect of martensite/austenite interfaces to characterise the influence of pre-existing martensite on bainite transformation in high-Si steels. The model was validated through dilatometry experiments performed on two Fe-C-Mn-Si steels with different Mn contents, under both above-Ms and below-Ms temperature conditions. The results demonstrate that bainite transformation exhibits an incubation period above Ms, whereas below Ms, the pre-existing martensite markedly shortens the incubation stage and accelerates the initial transformation rate. There is a high level of agreement between the model predictions and the experimental observations, successfully capturing the key features of the transformation behaviour, including transformation rate, incubation period, final fraction, and the incomplete transformation phenomenon.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"92 ","pages":"Article 102898"},"PeriodicalIF":1.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145693225","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Corrigendum to “Reply to comment on the paper ‘Thermodynamic, diffusion and precipitation behaviors in Cu-Ni-Si-Co alloys: Modeling and experimental validation’” [Calphad 92 (2026) 102905] 对论文“Cu-Ni-Si-Co合金的热力学、扩散和沉淀行为：建模和实验验证”的回复更正[calphhad 92 (2026) 102905]

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2026-03-01 Epub Date: 2025-12-31 DOI: 10.1016/j.calphad.2025.102916

Huixin Liu , Yue Zhang , Shiyi Wen , Yuling Liu , Changfa Du , Yong Du

引用次数: 0

Thermodynamic modeling of the Nd2O3-FeOx-CaO ternary system Nd2O3-FeOx-CaO三元体系的热力学模型

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2026-03-01 Epub Date: 2026-02-19 DOI: 10.1016/j.calphad.2026.102928

Wenjie Wei , Shu Li , Boya Zhang , Zhanmin Cao

引用次数: 0

3rd generation CALPHAD modelling of high-melting pure elements aided by ab initio calculations: case study on Mo 基于从头计算的第三代高熔点纯元素CALPHAD模型：Mo的案例研究

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2026-03-01 Epub Date: 2026-02-21 DOI: 10.1016/j.calphad.2026.102927

L. Fenocchio , F. Larsson , L.-F. Zhu , Q. Chen , Z. He , G. Cacciamani , M. Selleby

{"title":"3rd generation CALPHAD modelling of high-melting pure elements aided by ab initio calculations: case study on Mo","authors":"L. Fenocchio , F. Larsson , L.-F. Zhu , Q. Chen , Z. He , G. Cacciamani , M. Selleby","doi":"10.1016/j.calphad.2026.102927","DOIUrl":"10.1016/j.calphad.2026.102927","url":null,"abstract":"<div><div>A 3rd generation CALPHAD description for pure Mo is presented, with several approaches explored and the final optimized model parameters provided. The lattice stabilities of Mo are critically reviewed, and the inflection-detection method is recommended for their estimation. <em>Ab initio</em> data are employed to train a machine learning potential, which is then used to support the determination of the <em>instability temperature</em> and the modelling of the liquid phase. The thermodynamic properties of the various phases are successfully described, demonstrating an overall good agreement with the experimental data, even at low temperatures. The unique characteristics of Mo, including significant electronic and anharmonic contributions, are addressed during the modelling. The Equal Entropy Criterion (EEC) is adopted to avoid solid phase stabilization above the melting point. Each modelling choice is thoughtfully discussed and analysed, providing a comprehensive overview of the current best practice for 3rd generation CALPHAD modelling of pure high-melting elements like Mo.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"92 ","pages":"Article 102927"},"PeriodicalIF":1.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147396071","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Phase equilibria and thermodynamic modeling of the Ge-Te-Bi ternary system Ge-Te-Bi三元体系的相平衡和热力学模型

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2026-03-01 Epub Date: 2026-02-25 DOI: 10.1016/j.calphad.2026.102929

Jiaqiang Zhou , Jiong Wang , Biao Hu , Dongyu Cui

{"title":"Phase equilibria and thermodynamic modeling of the Ge-Te-Bi ternary system","authors":"Jiaqiang Zhou , Jiong Wang , Biao Hu , Dongyu Cui","doi":"10.1016/j.calphad.2026.102929","DOIUrl":"10.1016/j.calphad.2026.102929","url":null,"abstract":"<div><div>Given the critical role of thermodynamic properties in material design, particularly their relationship with composition, structure and material stability, this study was dedicated to establishing an accurate thermodynamic database for the Ge-Te-Bi system, a key family of phase-change memory materials. The phase equilibria of the Ge-Te-Bi system were investigated through a combination of key equilibrated alloys, thermodynamic modeling and first-principles calculations. Twenty-eight ternary alloys were synthesized and analyzed using X-ray diffraction (XRD), electron probe micro-analysis (EPMA), and scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM-EDS) to determine the isothermal sections at 673 and 573 K. The solubilities of Bi in the α-GeTe phase, and of Ge in the Bi<sub>2</sub>Te<sub>3</sub>, BiTe, Bi<sub>4</sub>Te<sub>3</sub> and Bi<sub>7</sub>Te<sub>3</sub> phases, were measured. The existence of the ternary phases τ<sub>5</sub>-Ge<sub>5</sub>Te<sub>8</sub>Bi<sub>2</sub> and τ<sub>6</sub>-Ge<sub>4</sub>Te<sub>7</sub>Bi<sub>2</sub> was confirmed in the Ge-Te-Bi system. Based on the experimental equilibria data from the literature and the present work, a thermodynamic description of the Ge-Te-Bi system was carried out by using the CALPHAD (CALculation of PHAse Diagrams) method. The associated solution model (Ge, GeTe, Te, Bi<sub>2</sub>Te<sub>3</sub>, Bi)<sub>1</sub> was employed to describe the liquid phase. A set of self-consistent thermodynamic parameters of the Ge-Te-Bi system was conclusively obtained. Most of the reliable experimental data were reproduced by the present thermodynamic modeling. This study is important for the development of phase-change memory materials with high thermal stability and excellent properties.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"92 ","pages":"Article 102929"},"PeriodicalIF":1.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147396073","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Reply to comment on the paper “Thermodynamic, diffusion and precipitation behaviors in Cu-Ni-Si-Co alloys: Modeling and experimental validation” 对“Cu-Ni-Si-Co合金的热力学、扩散和析出行为：建模和实验验证”论文的回复

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2026-03-01 Epub Date: 2025-12-15 DOI: 10.1016/j.calphad.2025.102905

Huixin Liu , Yue Zhang , Shiyi Wen , Yuling Liu , Changfa Du , Yong Du

引用次数: 0