Calphad-computer Coupling of Phase Diagrams and Thermochemistry最新文献_第6页

Study on the γ + γ′ microstructure characterization of the Co–V–Zr system based on CALPHAD method 基于 CALPHAD 方法的 Co-V-Zr 体系 γ + γ′ 显微结构表征研究

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-10-28 DOI: 10.1016/j.calphad.2024.102762

Jiaxing Sun, Cuiping Guo, Changrong Li, Zhenmin Du

{"title":"Study on the γ + γ′ microstructure characterization of the Co–V–Zr system based on CALPHAD method","authors":"Jiaxing Sun, Cuiping Guo, Changrong Li, Zhenmin Du","doi":"10.1016/j.calphad.2024.102762","DOIUrl":"10.1016/j.calphad.2024.102762","url":null,"abstract":"<div><div>The γ + γ′ microstructure in novel Co-based superalloys is often obtained by means of alloying method. Therefore, this study focuses on exploring the evolution of the γ + γ′ microstructure through the addition of Zr using CALculation of PHAse Diagram (CALPHAD) method. The heat capacity of τ was experimentally determined by the sapphire method, and the enthalpy of formation of τ at 0 K was calculated using Density Functional Theory (DFT). The thermodynamic parameters were derived based on experimental results from phase equilibrium data and first-principles calculations using CALPHAD method. According to the thermodynamic analyses, the alloy Co80.0V18.5Zr1.5 (at. %) was homogenized at 1473 K for 10 h and aged at 1173 K for different time, the ordered L12-γ′ precipitates coarsened and dissolved after 2 h, and transformed into needle-like D019-Co3V after 67 h of aging, which indicated that the γ′ phase was not in a thermodynamically stable state in the Co–V–Zr system. If the stable γ′ phase is obtained, additional alloying elements is necessary to be added.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102762"},"PeriodicalIF":1.9,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142535655","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

Assessment of thermal conductivity for FCC Al-X (X=Zn, Mg) and Al-Zn-Mg alloys: Experiments and modeling 评估催化裂化 Al-X（X=锌、镁）和 Al-Zn-Mg 合金的导热性：实验和建模

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-10-28 DOI: 10.1016/j.calphad.2024.102763

Bingjie Du, Jing Tan, Qiumei Wu, Shiyi Wen, Yuling Liu, Yong Du

{"title":"Assessment of thermal conductivity for FCC Al-X (X=Zn, Mg) and Al-Zn-Mg alloys: Experiments and modeling","authors":"Bingjie Du, Jing Tan, Qiumei Wu, Shiyi Wen, Yuling Liu, Yong Du","doi":"10.1016/j.calphad.2024.102763","DOIUrl":"10.1016/j.calphad.2024.102763","url":null,"abstract":"<div><div>Thermal conductivity is one of the critical thermophysical properties for Al alloys. However, in comparison with mechanical properties, fewer studies focused on investigating thermal conductivity for Al alloys such as Al-Zn-Mg and its sub-systems. This study aims to combine experiments and modeling to assess thermal conductivity of FCC Al-Zn, Al-Mg and Al-Zn-Mg alloys. FCC Al-Zn, Al-Mg and Al-Zn-Mg alloys were first designed by CALPHAD (Calculation of PHAse Diagram) method. The alloy samples were prepared using the vacuum induction melting furnace, and their compositions and structures were validated via ICP (Inductively Coupled Plasma), XRD (X-ray diffraction) and SEM (Scanning Electron Microscope). Subsequently, LFA (Laser Flash Analysis) was applied to measure thermal conductivity of the presently prepared samples at 298, 348, 398, 448 and 498 K. Moreover, a novel model incorporated in CALTPP (CALculation of ThermoPhysical Properties) software was implemented for evaluating thermal conductivity of FCC Al-Zn, Al-Mg and Al-Zn-Mg alloys from 298 K to 498 K. All the deviations between the model-evaluated thermal conductivity and measured ones are within ±10 %, indicating that the present calculations are reliable. Furthermore, this work used this developed model to predict composition-dependent and temperature-dependent thermal conductivity for FCC Al-Zn, Al-Mg and Al-Zn-Mg alloys. The present work provides an effective way to investigate thermal conductivity for single-phase solid solutions combining experiments and modeling.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102763"},"PeriodicalIF":1.9,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142535657","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

Re-investigation the phase equilibria and thermodynamic assessment of the Nd-Sn binary system 钕硒二元体系相平衡和热力学评估的再研究

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-10-24 DOI: 10.1016/j.calphad.2024.102757

Cuiyun He , Yukun Huang , Shengyu Liu , Jianmin Zen , Ruyi Jiang

{"title":"Re-investigation the phase equilibria and thermodynamic assessment of the Nd-Sn binary system","authors":"Cuiyun He , Yukun Huang , Shengyu Liu , Jianmin Zen , Ruyi Jiang","doi":"10.1016/j.calphad.2024.102757","DOIUrl":"10.1016/j.calphad.2024.102757","url":null,"abstract":"<div><div>The Nd-Sn phase diagram has been investigated within the range of 20–80 at.% Sn using X-ray diffraction (XRD), scanning electron microscope equipped with energy dispersive spectrometer (SEM-EDS), and differential scanning calorimetric (DSC). In addition to the nine known compounds, Nd5Sn3, Nd5Sn4, Nd11Sn10, NdSn, Nd3Sn5, NdSn2, Nd3Sn7, Nd2Sn5 and NdSn3, two reported compounds, Nd3Sn and Nd2Sn3, as well as two new compounds Nd2Sn and Nd4Sn5, have been detected. The formation of Nd2Sn, Nd4Sn5 and Nd2Sn3 has been determined as follows: Nd2Sn forms by peritectoid reaction Nd3Sn + Nd5Sn3 → Nd2Sn at 1134 °C; Nd4Sn5 and Nd2Sn3 form by peritectic reaction at 1168 °C and 1146 °C, respectively. Nd3Sn and Nd3Sn5 are only stable at high temperatures, Nd3Sn forms by a peritectic reaction at 1163 °C and decomposes at 1114 °C, and Nd3Sn5 is formed via a peritectic reaction at 1153 °C and decomposes at 1136 °C. Additionally, five invariant reaction temperature have been updated. The Nd-Sn system was modeled using the Calphad approach, incorporating new experimental data along with all other available experimental information. A comprehensive thermodynamic description of the Nd-Sn system has been obtained, and extensive comparisons between calculated and experimental data indicating that almost all adopted experimental and theoretical data are satisfactorily matched.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102757"},"PeriodicalIF":1.9,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142535654","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

Thermodynamic properties of neodymium silicates at high temperature (298.15–1273K) and thermodynamic reassessment of the Nd2O3-SiO2 system 高温（298.15-1273K）下硅酸钕的热力学性质以及对 Nd2O3-SiO2 系统的热力学重新评估

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-10-22 DOI: 10.1016/j.calphad.2024.102760

Wenjie Wei , Shu Li , Minkai Tan , Boya Zhang , Zhanmin Cao

{"title":"Thermodynamic properties of neodymium silicates at high temperature (298.15–1273K) and thermodynamic reassessment of the Nd2O3-SiO2 system","authors":"Wenjie Wei , Shu Li , Minkai Tan , Boya Zhang , Zhanmin Cao","doi":"10.1016/j.calphad.2024.102760","DOIUrl":"10.1016/j.calphad.2024.102760","url":null,"abstract":"<div><div>Solid oxide fuel cells (SOFCs) have garnered significant interest due to their potential as alternative electrical power generation systems that offer low pollutant emissions and high energy conversion efficiency. Neodymium silicates have emerged as promising electrolyte materials owing to their high ionic conductivity. To enhance our understanding of their performance in SOFC applications, it is essential to investigate the thermodynamic properties of neodymium silicates. In this study, we measured the heat capacities of the prepared samples over the temperature range of 673–1273 K using a multi-high temperature calorimeter (MHTC) 96 line. The temperature dependence of heat capacities for Nd2SiO5, Nd14Si9O39, and Nd2Si2O7 were modeled as functions: Cp(Nd2SiO5) = 194.7 + 0.028 T–4,714,800 T−2 – 239.75 T−0.5 + 491568400 T−3 (J·mol−1·K−1) (298.15 - 1400K), Cp(Nd14Si9O39) =1527.1 + 0.22 T − 40097000 T−2 – 2150.3 T−0.5 + 4424200000 T−3 (J·mol−1·K−1) (298.15 - 1400K), Cp(Nd2Si2O7) =276 + 0.032 T − 8261400 T−2 – 480 T−0.5 + 983136800 T−3 (J mol−1 K−1) (298.15–1400K), and then used for computing changes in entropy and Gibbs free energy. The Nd2O3-SiO2 system was reassessed based on the phase diagram experimental data and measured heat capacities in this work.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102760"},"PeriodicalIF":1.9,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142535653","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

Pressure effect on ternary phase diagrams: Bi-Sb-Pb as a case study 压力对三元相图的影响：铋-锑-铅案例研究

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-10-15 DOI: 10.1016/j.calphad.2024.102759

Peleg Lider, Shir Ben Shalom, Guy Makov

{"title":"Pressure effect on ternary phase diagrams: Bi-Sb-Pb as a case study","authors":"Peleg Lider, Shir Ben Shalom, Guy Makov","doi":"10.1016/j.calphad.2024.102759","DOIUrl":"10.1016/j.calphad.2024.102759","url":null,"abstract":"<div><div>Pressure can affect phase diagrams significantly, as previously demonstrated on several binary systems. However, the effect of pressure on ternary phase diagrams is mostly unexplored. In this study, a thermodynamic model of a ternary phase diagram under high pressure is formulated and applied to calculate the Bi-Sb-Pb system. The model employs binary interaction parameters and elemental thermodynamic functions to which the effect of pressure on the binary interaction parameters and elemental properties are added. The complete ternary Bi-Sb-Pb phase diagram was calculated up to a pressure of 2 GPa at selected temperatures as a case study, as this system involves three different types of binary phase diagrams: isomorphous, eutectic, and peritectic. The results show how pressure affects the stability of solid phases, leading to changes in the three-phase triangles and the four-phase equilibrium quadrilateral. This study provides insights into the pressure-dependent behavior of ternary systems and contributes to the thermodynamic understanding of ternary phase diagrams under high-pressure conditions.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102759"},"PeriodicalIF":1.9,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142442392","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

Thermodynamic study on the phase diagram of the Hg-Ca and Hg-Sr binary systems for dental amalgam restoration application 牙科汞合金修复应用中汞-钙和汞-锶二元体系相图的热力学研究

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-10-13 DOI: 10.1016/j.calphad.2024.102755

Wen Xia , Qian Wang , Xinyi Wang , Lili Wang , Jiansen Wen , Jian Wang , Baisheng Sa

{"title":"Thermodynamic study on the phase diagram of the Hg-Ca and Hg-Sr binary systems for dental amalgam restoration application","authors":"Wen Xia , Qian Wang , Xinyi Wang , Lili Wang , Jiansen Wen , Jian Wang , Baisheng Sa","doi":"10.1016/j.calphad.2024.102755","DOIUrl":"10.1016/j.calphad.2024.102755","url":null,"abstract":"<div><div>Dental amalgam, known for its biocompatibility and ductility, is widely used in restorative materials. In dental crown restorations, studying the interactions between amalgam fillings and crown tissues, particularly the roles of calcium (Ca) and strontium (Sr), is essential for improving function stability and biocompatibility. This study conducts critical literature evaluation and thermodynamic optimization of binary systems involving mercury (Hg) with Ca and Sr, focusing specifically on their suitability for dental amalgam restoration. Using first-principles calculations (FPC), the enthalpies of formation for compounds within the Hg-Ca and Hg-Sr binary systems were calculated in this work. Thermodynamic modeling of the liquid solution employed the modified quasichemical model in the pair approximation (MQM), uncovering significant short-range ordering. Conversely, solid phases were modeled using the compound energy formalism (CEF). The incorporation of FPC proves to be a valuable and effective method, providing essential insights to complement the calculation of phase diagrams (CALPHAD) modeling approach. Ultimately, this research significantly enhances our understanding of the thermodynamic characteristics of Hg-X alloys, with notable implications for their potential application in dental amalgam restoration.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102755"},"PeriodicalIF":1.9,"publicationDate":"2024-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142432031","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 description of the Ni-Mo-Y ternary system 镍-钼-镍三元体系的实验研究和热力学描述

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-09-30 DOI: 10.1016/j.calphad.2024.102739

Xinming Wang , Chen Cui , Ying Ran , Yan Liu , Ya Liu , Wei Qiu , Yu Wu , Jingxian Hu

{"title":"Experimental investigation and thermodynamic description of the Ni-Mo-Y ternary system","authors":"Xinming Wang , Chen Cui , Ying Ran , Yan Liu , Ya Liu , Wei Qiu , Yu Wu , Jingxian Hu","doi":"10.1016/j.calphad.2024.102739","DOIUrl":"10.1016/j.calphad.2024.102739","url":null,"abstract":"<div><div>Nickel-based superalloys are extensively utilized in aerospace engines, marine gas turbines, and other environments with severe operating conditions. The phase relations of the Ni-Mo-Y ternary system were experimentally studied across the entire composition range at 800 °C and 1000 °C using scanning electron microscopy (SEM) coupled with energy dispersive spectroscopy (EDS) and X-ray diffraction (XRD). Thirteen three-phase regions were confirmed at 800 °C, and eleven three-phase regions were observed at 1000 °C. No ternary compound was observed at these temperatures. In addition, the experimental results indicate that molybdenum (Mo) has almost no solubility in the binary compounds found in the Ni-Y binary system. Furthermore, the primary solidification phases and the solidification process of typical alloys were investigated, and three different primary solidification phases were found. Based on the experimental results, thermodynamic calculations for the Ni-Mo-Y system were performed through the CALPHAD technique. The experimental results agree well with the calculated, a set of self-consistent thermodynamic parameters for the Ni-Mo-Y ternary system was obtained in the present work.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102739"},"PeriodicalIF":1.9,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357593","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 relations at 1573 K and 1673 K and thermodynamic assessment of ZrO2-SrO-BaO system ZrO2-SrO-BaO 系统在 1573 K 和 1673 K 时的相关系及热力学评估

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-09-28 DOI: 10.1016/j.calphad.2024.102754

Qisheng Feng , Mingrui Lv , Chenxi Liu , Guangyao Chen , Pengyue Gao , Chonghe Li

引用次数: 0

Thermodynamic re-assessment of the Al-Li-Zn system 铝-锂-锌体系的热力学再评估

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-09-28 DOI: 10.1016/j.calphad.2024.102752

Yanwen Liu, Shuhong Liu, Yong Du

{"title":"Thermodynamic re-assessment of the Al-Li-Zn system","authors":"Yanwen Liu, Shuhong Liu, Yong Du","doi":"10.1016/j.calphad.2024.102752","DOIUrl":"10.1016/j.calphad.2024.102752","url":null,"abstract":"<div><div>Aluminum-lithium alloys are a kind of highly promising material due to low density, high strength and excellent modulus properties. The proper addition of Zn can effectively promote the precipitation of the main metastable strengthening phase δ′(Al3Li). As a crucial sub-system of Al-Li alloys, literature data on phase diagram and thermodynamic properties of the Al-Li-Zn system as well as the Al-Li and Li-Zn binary systems were comprehensively evaluated by the CALPHAD approach. The Li-Zn system was reassessed mainly by considering the newly reported data on formation enthalpy and activity and a 2-sublattice (SL) model was applied to describe the βLiZn4 phase. The Al-Li system was modified by considering AlLi2 and describing the metastable phase δ′(Al3Li) with interconvertible 4SL and 2SL ordered-disordered models. The predicted metastable fcc solvus was in perfect agreement with the measurements. Considering the available experimental data, the ternary Al-Li-Zn system was then re-optimized and a self-consistent thermodynamic description of the ternary Al-Li-Zn system was presented. The predicted metastable two-phase region of (Al)+δ’(Al3Li) in Al-Li-Zn system can be coupled with the accessible experimental data, which can be expected to well assist in designing high-strength Al-Li alloys.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102752"},"PeriodicalIF":1.9,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357592","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

CALPHAD modeling of κ- carbide dual ordering in Fe-Al-C ternary alloys Fe-Al-C三元合金中κ-碳化物双排序的CALPHAD建模

IF 1.9 3区材料科学

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-09-28 DOI: 10.1016/j.calphad.2024.102749

Kyaw Hla Saing Chak , Julia Medvedeva , Yijia Gu

{"title":"CALPHAD modeling of κ- carbide dual ordering in Fe-Al-C ternary alloys","authors":"Kyaw Hla Saing Chak , Julia Medvedeva , Yijia Gu","doi":"10.1016/j.calphad.2024.102749","DOIUrl":"10.1016/j.calphad.2024.102749","url":null,"abstract":"<div><div>A novel four-sublattice model for the <math><mrow><mi>κ</mi></mrow></math> phase, denoted as (Fe, Al)3(Fe, Al)1(C, Va)1(C, Va)3 was proposed to improve the thermodynamic prediction, such as equilibrium composition, phase stability of <math><mrow><mi>κ</mi></mrow></math>-carbide in Fe-Al-C system. The sublattice model explains the transformation from the disordered FCC solid solution to the ordered <math><mrow><mi>κ</mi></mrow></math>-carbide via concurrent ordering of substitutional and interstitial atoms. The dual ordering model can restrict the irregular contribution of configurational entropy arising at 20 at% C composition, which is an issue with the existing thermodynamic databases. For the CALPHAD assessment, <math><mrow><mi>κ</mi></mrow></math>-carbide was considered as a single, individual phase that is in equilibrium with the liquid, austenite (<math><mrow><mi>γ</mi></mrow></math>), ferrite (<math><mrow><mi>α</mi></mrow></math>) or other intermetallic and carbide phases in the Fe-Al-C system. The formation energy calculated from density functional theory (DFT) showed that Fe3Al–L12 phase is energetically more favorable than the Fe3AlC–E21 phase, and C atoms in sublattice IV are not energetically favorable at all. The assessed parameters provided better accuracy than the existing database in the calculations of isothermal sections, liquidus projection, invariant reactions, and low-temperature phase compositions. The model is highly suitable for the low temperature (<800 °C) phase predictions. Thus, the improved Fe-Al-C model lays the foundation for the thermodynamic and kinetic studies of <math><mrow><mi>κ</mi></mrow></math>-carbide for designing new Fe-Mn-Al-C alloys and optimizing the heat treatment processes.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102749"},"PeriodicalIF":1.9,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357445","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