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Al–Ni–Ti thermodynamic database from first-principles calculations 第一原理计算得出的铝-镍-钛热力学数据库
IF 2.4 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-01-05 DOI: 10.1016/j.calphad.2023.102658
Arkapol Saengdeejing, Ryoji Sahara, Yoshiaki Toda

First-principles calculations have increasingly become an essential tool for providing additional thermodynamic data for assessing thermodynamic databases using the CALPHAD methodology. As computational power increases and becomes easily accessible, first-principles calculation results have become more presented along with the experimental procedures to determine the thermochemical properties of the phases within a target system. This can help accelerate the alloy development process, even in complex multi-component systems. By using only first-principles calculation data for the both thermodynamic description and interaction parameters of end-members, an Al–Ni–Ti ternary thermodynamic database is constructed. By relying on the existing materials database for ground state stability of the known compounds, the constructed Al–Ni–Ti thermodynamic database can mostly capture all the features related to the solid-state phases appear in the ternary phase diagram comparable to that of the published database from an experimental data assessment.

第一原理计算已日益成为一种重要工具,可为使用 CALPHAD 方法评估热力学数据库提供额外的热力学数据。随着计算能力的提高和容易获得,第一性原理计算结果与确定目标系统内各相的热化学性质的实验程序一起得到了更多的展示。这有助于加快合金开发过程,即使是复杂的多组分体系。通过仅使用第一原理计算数据来描述热力学特性和端部成员的相互作用参数,构建了铝-镍-钛三元热力学数据库。依托现有的已知化合物基态稳定性材料数据库,所构建的铝-镍-钛热力学数据库能够捕捉到三元相图中出现的固态相的所有相关特征,与已公布的实验数据评估数据库相当。
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引用次数: 0
Experimental investigation and thermodynamic evaluation of the C–Fe–Zr ternary system C-Fe-Zr 三元体系的实验研究和热力学评估
IF 2.4 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-01-01 DOI: 10.1016/j.calphad.2023.102657
Yueshan Jiang , Junxiong Wang , Yanlin He , Xin Xu , Weisen Zheng , Jianlei Zhang , Rendong Liu

Phase relations in the C–Fe–Zr ternary system were investigated using the experimental data obtained through the combination of X-ray diffraction (XRD), scanning electron microscopy (SEM), and electron probe microanalysis (EPMA) techniques. Isothermal sections of the C–Fe–Zr system were experimentally determined at 1173 K, 1273 K, 1373 K, and 1473 K, and no ternary compound was found in this system. A self-consistent set of thermodynamic parameters of the C–Fe–Zr system were obtained for the first time using the CALculation of PHAse Diagram (CALPHAD) method, and the calculated results showed good consistency with the experimental data. It can provide reliable thermodynamic information of molten corium composition as one of necessary subsystems.

通过结合 X 射线衍射 (XRD)、扫描电子显微镜 (SEM) 和电子探针显微分析 (EPMA) 技术获得的实验数据,研究了 C-Fe-Zr 三元体系的相关系。实验测定了 C-Fe-Zr 体系在 1173 K、1273 K、1373 K 和 1473 K 时的等温截面,在该体系中没有发现三元化合物。利用CALculation of PHAse Diagram(CALPHAD)方法首次获得了一组自洽的C-Fe-Zr体系热力学参数,计算结果与实验数据显示出良好的一致性。它可以为作为必要子系统之一的熔铈组成提供可靠的热力学信息。
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引用次数: 0
Experimental investigation and kinetic analysis of Al–Zn–Mg alloy coating 铝锌镁合金涂层的实验研究和动力学分析
IF 2.4 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2023-12-28 DOI: 10.1016/j.calphad.2023.102655
Chengliang Xu , Huaxiang Teng , Yun Han , Guangrui Jiang , Huasai Liu , Yanhui Hu

The hot-dip 55 wt%Al–Zn-1.6 wt%Si-(0–3)wt.%Mg alloy coatings were experimentally investigated, and the solidification behaviors and hot cracking susceptibility were simulated by means of CALPHAD (CALculation of PHAse Diagrams) method. The scanning electron microscopy (SEM), electron probe micro-analyzer (EPMA) and glow discharge spectrometer method (GDS) were utilized to determine the microstructures and the distribution of elements of the Al–Zn–Mg alloy coatings with different Mg contents. It is discovered that with the increase of Mg content, the percentage of the eutectic microstructure scales up, and the surface quality of the alloy coating is improved. Meanwhile, the bending properties of Al–Zn–Mg coatings with different Mg contents still requires further improvement according to the present bending test. Subsequently, the equilibrium solidification processes of the coatings were calculated using thermodynamic approach. In general, the calculated results reflect the solidified phases and the precipitated temperatures according to theory of equilibrium solidification. However, there still exist discrepancies between the thermodynamic calculation results and the observed experimental results during the practical galvanizing process, because the cooling rates were not taken fully into consideration. Consequently, the kinetic analysis was carried out to obtain the secondary dendrite arm spacing under different cooling rates. The cracking susceptibility index (CSI) was also calculated to predict the hot workability of the Al–Zn–Mg alloy coating. In summary, the appropriate increase of the cooling rate turns out be the effective approach to benefit the microstructure and the corrosion resistance of the Al–Zn–Mg coatings in the practical galvanizing process, and the coating is not suitable for the hot stamping process.

实验研究了热浸 55 wt%Al-Zn-1.6 wt%Si-(0-3)wt.%Mg 合金镀层,并采用 CALPHAD(CALculation of PHAse Diagrams)方法模拟了其凝固行为和热裂纹敏感性。利用扫描电子显微镜(SEM)、电子探针显微分析仪(EPMA)和辉光放电光谱仪(GDS)测定了不同镁含量的铝锌镁合金镀层的微观结构和元素分布。结果发现,随着镁含量的增加,共晶微观结构的比例增大,合金镀层的表面质量得到改善。同时,根据目前的弯曲试验,不同镁含量的 Al-Zn-Mg 涂层的弯曲性能仍有待进一步提高。随后,利用热力学方法计算了涂层的平衡凝固过程。总体而言,计算结果反映了根据平衡凝固理论得出的凝固相和析出温度。然而,在实际镀锌过程中,由于没有充分考虑冷却速率,热力学计算结果与观察到的实验结果之间仍存在差异。因此,我们进行了动力学分析,以获得不同冷却速率下的二次枝晶臂间距。此外,还计算了开裂敏感性指数(CSI),以预测铝锌镁合金镀层的热加工性能。总之,在实际镀锌工艺中,适当提高冷却速率是有利于 Al-Zn-Mg 涂层微观结构和耐腐蚀性能的有效方法,但该涂层不适合热冲压工艺。
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引用次数: 0
hP8-to-cP4 structural transition in Ni3In compounds at high temperature and pressure: Theoretical assessment of compression and phase stability information 高温高压下 Ni3In 化合物中 hP8 到 cP4 的结构转变:压缩和相稳定性信息的理论评估
IF 2.4 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2023-12-27 DOI: 10.1016/j.calphad.2023.102656
Dalía S. Bertoldi , Susana B. Ramos , A. Fernández Guillermet

According to Webb et al. (1986) by heating the Ni3In (hP8) compound at 800–1200 °C under a pressure (P) of 6.5 GPa, a cP4 phase was formed, which reverted to hP8 when annealed at low pressure. A striking X-ray result is that the atomic volume (V) of cP4 was higher than that of hP8. Webb et al. determined the V versus P relations in samples quenched to room temperature and reported that the compressibility of the cP4 phase was significantly larger than that of the hP8 phase. These various findings have been theoretically analyzed in the current work by using ab initio density-functional-theory (DFT) calculations, including an account of the vibrational and electronic contributions to the thermodynamic properties. Calculations of the V versus P relations are used to reassess the compressibility relation between the cP4 and hP8 phases, and Gibbs energy calculations to characterize the relative stability of these structures. In particular, detailed comparisons are reported with the only information available on the thermal properties of the hP8 phase, viz., the Gibbs energy estimates obtained in CALPHAD-type phenomenological modeling of the Ni–In equilibrium diagram. The key qualitative result of the current work is that cP4 should be considered as a high-temperature phase, which might be stabilized by heating to the temperature chosen to anneal the hP8 material under pressure. On this basis it is suggested that the seemingly anomalous relative stability relations discussed by Webb et al. might be a consequence of considering only the effect of pressure on the cP4/hP8 relative phase stability.

根据 Webb 等人(1986 年)的研究,在 6.5 GPa 的压力 (P) 下于 800-1200 °C加热 Ni3In(hP8)化合物,形成了 cP4 相,在低压退火时又恢复成 hP8 相。一个引人注目的 X 射线结果是,cP4 的原子体积(V)高于 hP8。Webb 等人测定了淬火至室温的样品中 V 与 P 的关系,并报告说 cP4 相的可压缩性明显大于 hP8 相。在目前的工作中,我们利用原子序数密度函数理论(DFT)计算对这些不同的发现进行了理论分析,其中包括对热力学性质的振动和电子贡献的说明。V 与 P 的关系计算用于重新评估 cP4 和 hP8 相之间的可压缩性关系,吉布斯能计算用于描述这些结构的相对稳定性。特别是,报告详细比较了 hP8 相的热特性的唯一可用信息,即在镍铟平衡图的 CALPHAD 型现象建模中获得的吉布斯能估计值。当前工作的主要定性结果是,cP4 应被视为一种高温相,可以通过加热到 hP8 材料在压力下退火时所选择的温度来使其稳定。在此基础上,Webb 等人讨论的看似异常的相对稳定性关系可能是只考虑压力对 cP4/hP8 相对相稳定性影响的结果。
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引用次数: 0
Atomic mobilities, diffusion coefficients, and kinetic coefficients in Ti-rich Ti–Mo–Nb system 富钛钼铌体系中的原子迁移率、扩散系数和动力学系数
IF 2.4 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2023-12-22 DOI: 10.1016/j.calphad.2023.102654
Weimin Chen , Lei Qu , Yongnan Xiong , Xing Luo , Fuxing Yin

Diffusion coefficient is an important physical property to control the microstructure, thus the establishment of atomic mobility databank for Ti-based alloy systems is vital to the design of novel Ti alloys. In the present work, ternary Ti–Mo–Nb diffusion couples within the single bcc phase were prepared and measured after annealing at 1273 K for 25 h, and interdiffusion coefficients of bcc Ti–Mo–Nb alloys at 1273 K were determined from the experimental composition profiles by using Matano–Kirkaldy method. Subsequently, the atomic mobility parameters of bcc Ti–Mo–Nb system under the CALculation of PHAse Diagrams (CALPHAD) framework were assessed by using recently proposed diffusion models, which were verified by the comparisons between the experimental interdiffusion coefficients/composition profiles and the model-predicted results. Moreover, diffusion models were carefully discussed for the ternary assessment. Finally, relationships among atomic mobility, kinetic coefficient, and diffusion coefficients were discussed and demonstrated via ternary contour maps. The present work contributes to the development of diffusion databank for computational design of biomedical Ti alloys.

扩散系数是控制微观结构的重要物理特性,因此建立钛基合金体系的原子迁移率数据库对新型钛合金的设计至关重要。在本研究中,制备了单一 bcc 相中的三元钛-钼-铌扩散对,并在 1273 K 退火 25 小时后进行了测量,利用 Matano-Kirkaldy 方法根据实验成分曲线确定了 1273 K 下 bcc 钛-钼-铌合金的相互扩散系数。随后,利用最新提出的扩散模型,在CALculation of PHAse Diagrams (CALPHAD)框架下评估了bcc钛-钼-铌体系的原子迁移率参数,并通过比较实验相互扩散系数/成分剖面和模型预测结果验证了这些参数。此外,还仔细讨论了三元评估的扩散模型。最后,讨论了原子迁移率、动力学系数和扩散系数之间的关系,并通过三元等值线图进行了展示。本研究有助于为生物医学钛合金的计算设计开发扩散数据库。
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引用次数: 0
Thermodynamic description of the La–Co–Fe and Ce–Co–Fe ternary systems La-Co-Fe 和 Ce-Co-Fe 三元体系的热力学描述
IF 2.4 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2023-12-16 DOI: 10.1016/j.calphad.2023.102653
X.Y. Liu , P.P. Liu , C. Tan , S.Y. Yang , Y.C. Bai , J. Wang , G.H. Rao , H.Y. Zhou

Based on the available experimental data reported in the literature, the La–Co and Ce–Co binary systems were re-assessed thermodynamically using the CALPHAD method in this work. The calculated phase diagrams and thermodynamic properties of the La–Co and Ce–Co binary systems are well consistent with the experimental results. Furthermore, the La–Co–Fe and Ce–Co–Fe ternary systems were calculated by combining the re-assessed La–Co and Ce–Co binary systems in this work with the previous assessments of the La–Fe, Ce–Fe and Co–Fe binary systems. The calculated liquidus projections, isothermal sections and vertical sections in the La–Co–Fe and Ce–Co–Fe ternary systems are in good agreement with the experimental results. The reasonable thermodynamic parameters of the La–Co–Fe and Ce–Co–Fe ternary systems were obtained in this work, which would be fundamental to developing a thermodynamic database of the multi-component RE-TM-Fe alloy systems, and then to designing novel RE2Fe17-xTMx magnets with light rare-earth metals La and Ce.

根据文献报道的现有实验数据,本研究采用 CALPHAD 方法对 La-Co 和 Ce-Co 二元体系进行了热力学重新评估。计算得出的 La-Co 和 Ce-Co 二元体系的相图和热力学性质与实验结果完全一致。此外,通过将本研究中重新评估的 La-Co 和 Ce-Co 二元体系与之前评估的 La-Fe、Ce-Fe 和 Co-Fe 二元体系相结合,计算出了 La-Co-Fe 和 Ce-Co-Fe 三元体系。计算得出的 La-Co-Fe 和 Ce-Co-Fe 三元体系的液相投影、等温截面和垂直截面与实验结果十分吻合。本研究获得了La-Co-Fe和Ce-Co-Fe三元体系的合理热力学参数,这对于建立多组分RE-TM-Fe合金体系的热力学数据库,进而设计出含有轻稀土金属La和Ce的新型RE2Fe17-xTMx磁体具有基础性意义。
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引用次数: 0
Study on the isothermal section at 1373K in the Fe–Mo–V system and atomic mobility of the V-rich bcc phase Fe-Mo-V体系1373K等温截面及富v bcc相原子迁移率研究
IF 2.4 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2023-12-03 DOI: 10.1016/j.calphad.2023.102646
Daomin Ye , Xiaoqun Li , Cuiping Guo , Changrong Li , Zhenmin Du

To determine the homogeneity range of the bcc phase in the Fe–Mo–V system, the isothermal section of the Fe–Mo–V system at 1373 K was constructed by analyzing phase constituents of annealing samples using X-ray diffraction (XRD) and scanning electron microscopy (SEM) techniques. Two groups of diffusion couples A and B with the terminal alloys located in the V-rich bcc phase region were prepared and annealed at 1473 K for 96 h and 1373 K for 288 h, respectively. Based on the obtained concentration profiles, the ternary diffusion behaviors of the V-rich bcc phase in the Fe–Mo–V alloys were investigated by the electron probe microanalysis (EPMA) technique combined with the Whittle and Green method. Depending on DICTRA software, the atomic mobility parameters for the bcc phase of the Fe–Mo–V system were optimized. The experimental concentration profiles and diffusion paths in the Fe–Mo–V alloys can be well reproduced using the atomic mobility and thermodynamic parameters.

为了确定Fe-Mo-V体系中bcc相的均匀性范围,利用x射线衍射(XRD)和扫描电镜(SEM)技术分析了Fe-Mo-V体系在1373 K时的等温截面。制备了末端合金位于富v bcc相区的两组扩散偶A和B,分别在1473 K下退火96 h和1373 K退火288 h。在此基础上,采用电子探针显微分析(EPMA)技术,结合Whittle和Green方法,研究了富v的bcc相在Fe-Mo-V合金中的三元扩散行为。利用DICTRA软件对Fe-Mo-V体系bcc相的原子迁移率参数进行了优化。利用原子迁移率和热力学参数可以很好地再现Fe-Mo-V合金中的实验浓度分布和扩散路径。
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引用次数: 0
A fully kinetic phase diagram-coupled multicomponent columnar-to-equiaxed grain transition model with an application to additive manufacturing 全动力学相图耦合多组分柱向等轴晶粒转变模型及其在增材制造中的应用
IF 2.4 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2023-12-03 DOI: 10.1016/j.calphad.2023.102642
Qiang Du, Mohammed M'Hamdi, Magnus Reiersen, Even Wilberg Hovig, Kai Zhang

The columnar-to-equiaxed transition (CET) is known to impact crack formation during the additive manufacturing of metallic alloys. While previous experiments have shown that CET is tunable via its alloying elements, a rigorous multicomponent model to demonstrate the impact of multi-alloying components on CET is still lacking. In this study, we developed a multicomponent model by fully coupling the phase diagram of the kinetic interface condition. Building upon the binary model reported by Gaumann et al. our model replaces the restrictive approach of calculating the non-equilibrium partition coefficient and liquidus slopes with kinetic phase diagram calculation. The extended multicomponent model was validated by comparing it with the Al–Cu results reported by Gaumann et al. CET transition curves were computed for two Al–Cu–Mg–Si–Zn alloys manufactured using laser powder bed fusion. The results are in qualitative agreement with our own and previously reported experimental results. These findings suggest that the proposed multicomponent CET model is a valuable tool for designing AM alloys and optimising processing parameters.

在金属合金增材制造过程中,柱向等轴转变(CET)影响裂纹的形成。虽然之前的实验已经证明了电阻抗可通过合金元素进行调节,但目前还缺乏一个严格的多组分模型来证明多合金元素对电阻抗的影响。在本研究中,我们通过完全耦合动力学界面条件的相图建立了一个多组分模型。该模型以Gaumann等人的二元模型为基础,用动力学相图计算取代了计算非平衡分配系数和液相斜率的限制性方法。通过将扩展的多组分模型与Gaumann等人报道的al - cu结果进行比较,验证了扩展的多组分模型。计算了激光粉末床熔合制备的两种Al-Cu-Mg-Si-Zn合金的相变曲线。结果与我们自己和以前报道的实验结果在定性上一致。这些发现表明,所提出的多组分CET模型是设计增材制造合金和优化加工参数的有价值的工具。
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引用次数: 0
Critical assessment of the data for Pure Cu from 0 K, using two-state model for the description of the liquid phase 用两态模型描述液相,对0 K纯铜的数据进行了关键评估
IF 2.4 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2023-12-01 DOI: 10.1016/j.calphad.2023.102637
A.V. Khvan , I.A. Uspenskaya , N.M. Aristova

Critical assessment of the thermodynamic data for pure copper was carried using careful analysis of the existing experimental data. An extended Einstein model was used for the crystalline phase and the two state model was applied for the liquid phase. Special attention is paid in this work to the precise description of the following thermodynamic functions: So298, Ho298Ho0, the melting temperature, and the entropy and enthalpy of fusion. In order to fullfill the need for a precise evaluation of So298 we needed to use an additional technique, which allows the experimental heat capacity and enthalpy data for the solid phase to be approximated accurately from 0K up to the melting point. Relative stabilities of the BCC_A2 and HCP_A3 phases were derived.

通过对现有实验数据的仔细分析,对纯铜的热力学数据进行了严格的评估。结晶相采用扩展爱因斯坦模型,液相采用双态模型。在这项工作中,特别注意以下热力学函数的精确描述:So298, Ho298-Ho0,熔化温度,以及熔化的熵和焓。为了满足对So298进行精确评估的需要,我们需要使用一种额外的技术,该技术可以精确地近似于从0K到熔点的固相的实验热容和焓数据。得到了BCC_A2和HCP_A3相的相对稳定性。
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引用次数: 0
Thermodynamic assessment of La–Fe–Si systems La-Fe-Si体系的热力学评价
IF 2.4 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2023-11-27 DOI: 10.1016/j.calphad.2023.102643
Enlang Feng , Kailin Huang , Jiang Wang , Fangyu Gan , Qingrong Yao , Zhao Lu , Qingkai Yang , Zhimao Lu , Zongning Chen , Caimin Huang , Qianxin Long , Huaiying Zhou , Liying Luo

The phase equilibria of the La–Fe–Si system were investigated using a combination of experimental and thermodynamic modeling methods. The isothermal cross-section of the La–Fe–Si ternary system in the (Fe, Si)-rich region at 1373 K was experimentally investigated using electron probe microanalysis (EPMA) and X-ray diffraction (XRD). Based on the experimental results and literature reports of the La–Fe–Si system, the thermodynamic model parameters of the system were optimized using the CALPHAD method. The intermediate compounds in the La–Si binary system and ternary compounds in the La–Fe–Si ternary system were described via sublattice models. The calculated thermodynamic and phase equilibria data were in good agreement with the experimental data, providing a foundation for the development of a multi-component thermodynamic database for LaFeSi-based alloys.

采用实验和热力学模拟相结合的方法研究了La-Fe-Si体系的相平衡。利用电子探针显微分析(EPMA)和x射线衍射(XRD)研究了1373 K时富(Fe, Si)区La-Fe-Si三元体系的等温截面。基于实验结果和文献报道,利用CALPHAD方法对La-Fe-Si体系的热力学模型参数进行了优化。用亚晶格模型描述了La-Si二元体系中的中间化合物和La-Fe-Si三元体系中的三元化合物。计算得到的热力学和相平衡数据与实验数据吻合较好,为建立lafesi基合金多组分热力学数据库奠定了基础。
{"title":"Thermodynamic assessment of La–Fe–Si systems","authors":"Enlang Feng ,&nbsp;Kailin Huang ,&nbsp;Jiang Wang ,&nbsp;Fangyu Gan ,&nbsp;Qingrong Yao ,&nbsp;Zhao Lu ,&nbsp;Qingkai Yang ,&nbsp;Zhimao Lu ,&nbsp;Zongning Chen ,&nbsp;Caimin Huang ,&nbsp;Qianxin Long ,&nbsp;Huaiying Zhou ,&nbsp;Liying Luo","doi":"10.1016/j.calphad.2023.102643","DOIUrl":"https://doi.org/10.1016/j.calphad.2023.102643","url":null,"abstract":"<div><p><span>The phase equilibria of the La–Fe–Si system were investigated using a combination of experimental and thermodynamic modeling methods. The isothermal cross-section of the La–Fe–Si ternary system in the (Fe, Si)-rich region at 1373 K was experimentally investigated using </span>electron probe microanalysis (EPMA) and X-ray diffraction (XRD). Based on the experimental results and literature reports of the La–Fe–Si system, the thermodynamic model parameters of the system were optimized using the CALPHAD method. The intermediate compounds in the La–Si binary system and ternary compounds in the La–Fe–Si ternary system were described via sublattice models. The calculated thermodynamic and phase equilibria data were in good agreement with the experimental data, providing a foundation for the development of a multi-component thermodynamic database for LaFeSi-based alloys.</p></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"83 ","pages":"Article 102643"},"PeriodicalIF":2.4,"publicationDate":"2023-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138448080","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
期刊
Calphad-computer Coupling of Phase Diagrams and Thermochemistry
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