Calphad-computer Coupling of Phase Diagrams and Thermochemistry最新文献

英文中文

Exploration of high-ductility ternary refractory complex concentrated alloys using first-principles calculations and machine learning

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2024-11-21 DOI: 10.1016/j.calphad.2024.102769

Hyo-Sun Jang , Jin-Woong Lee , Byung Do Lee , Kee-Sun Sohn , Jiwon Park , Chang-Seok Oh

BCC-based refractory complex concentrated alloys (RCCAs) are attracting attention as high-temperature materials because of their exceptional strength at high temperatures, but suffer from low tensile ductility. To search for alloys with improved ductility, it is necessary to investigate the properties of RCCA systems thoroughly, however, an experimental investigation of these vast constitutional spaces is impractical. This study employed data-driven approaches that combined first-principles calculations with machine learning. We first calculated the lattice parameters and elastic constants of 1693 ternary RCCAs, subsets of RCCAs alloys consisting of Ti, Zr, Hf, Nb, Mo, V, Ta, and W, using the exact muffin-tin orbitals method with coherent potential approximation (EMTO-CPA), and generated ductility-related parameters, including Pugh's ratio, Poisson's ratio, and Cauchy pressure. Machine learning models that could predict the three parameters were searched and trained using the generated data. Subsequently, an inverse design based on optimization algorithms was performed to identify optimal alloy systems with high Pugh's ratios. The ductility of the searched alloys was verified by calculating Pugh's ratio using EMTO-CPA, followed by thermodynamic calculations to investigate their structural stability.

{"title":"Exploration of high-ductility ternary refractory complex concentrated alloys using first-principles calculations and machine learning","authors":"Hyo-Sun Jang , Jin-Woong Lee , Byung Do Lee , Kee-Sun Sohn , Jiwon Park , Chang-Seok Oh","doi":"10.1016/j.calphad.2024.102769","DOIUrl":"10.1016/j.calphad.2024.102769","url":null,"abstract":"<div><div>BCC-based refractory complex concentrated alloys (RCCAs) are attracting attention as high-temperature materials because of their exceptional strength at high temperatures, but suffer from low tensile ductility. To search for alloys with improved ductility, it is necessary to investigate the properties of RCCA systems thoroughly, however, an experimental investigation of these vast constitutional spaces is impractical. This study employed data-driven approaches that combined first-principles calculations with machine learning. We first calculated the lattice parameters and elastic constants of 1693 ternary RCCAs, subsets of RCCAs alloys consisting of Ti, Zr, Hf, Nb, Mo, V, Ta, and W, using the exact muffin-tin orbitals method with coherent potential approximation (EMTO-CPA), and generated ductility-related parameters, including Pugh's ratio, Poisson's ratio, and Cauchy pressure. Machine learning models that could predict the three parameters were searched and trained using the generated data. Subsequently, an inverse design based on optimization algorithms was performed to identify optimal alloy systems with high Pugh's ratios. The ductility of the searched alloys was verified by calculating Pugh's ratio using EMTO-CPA, followed by thermodynamic calculations to investigate their structural stability.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102769"},"PeriodicalIF":1.9,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142705586","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

The Al2O3-SiO2-“V2O3” phase diagram at 1873 K

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2024-11-19 DOI: 10.1016/j.calphad.2024.102771

A. Vickerfält , J. Huss , J. Martinsson , D. Sichen

The pseudo-ternary Al₂O₃-SiO₂-“V₂O₃” phase diagram was studied at 1873 K and oxygen partial pressures of 3.4 × 10⁻¹¹, 3.3 × 10⁻¹⁰ and 3.4 × 10⁻⁹ atm. The samples were kept in a CO-CO₂ mixture to control the oxygen potential and quenched in oil after equilibration. The phase compositions of the quenched samples were analyzed using wavelength-dispersive spectroscopy. The analyses were used to construct the phase diagrams. A change in oxygen potential did not profoundly affect the Al₂O₃-corundum + V₂O₃-corundum + mullite and V₂O₃-corundum + liquid + cristobalite equilibria, in contrast to the V₂O₃-corundum + mullite + liquid equilibrium where an effect was evident. For the latter equilibrium, decreased oxygen potential resulted in higher contents of Al₂O₃ and slightly higher contents of V₂O₃ in the liquid phase, as well as slightly higher contents of Al₂O₃ in V₂O₃-corundum and mullite.

{"title":"The Al2O3-SiO2-“V2O3” phase diagram at 1873 K","authors":"A. Vickerfält , J. Huss , J. Martinsson , D. Sichen","doi":"10.1016/j.calphad.2024.102771","DOIUrl":"10.1016/j.calphad.2024.102771","url":null,"abstract":"<div><div>The pseudo-ternary Al2O3-SiO2-“V2O3” phase diagram was studied at 1873 K and oxygen partial pressures of 3.4 × 10−11, 3.3 × 10−10 and 3.4 × 10−9 atm. The samples were kept in a CO-CO2 mixture to control the oxygen potential and quenched in oil after equilibration. The phase compositions of the quenched samples were analyzed using wavelength-dispersive spectroscopy. The analyses were used to construct the phase diagrams. A change in oxygen potential did not profoundly affect the Al2O3-corundum + V2O3-corundum + mullite and V2O3-corundum + liquid + cristobalite equilibria, in contrast to the V2O3-corundum + mullite + liquid equilibrium where an effect was evident. For the latter equilibrium, decreased oxygen potential resulted in higher contents of Al2O3 and slightly higher contents of V2O3 in the liquid phase, as well as slightly higher contents of Al2O3 in V2O3-corundum and mullite.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102771"},"PeriodicalIF":1.9,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142705585","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Interdiffusivity matrices and atomic mobilities in fcc Ni–Fe–Mo alloys: Experiment and modeling

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2024-11-19 DOI: 10.1016/j.calphad.2024.102773

Taibai Fu , Yuling Liu , Huixin Liu , Changfa Du , Shiyi Wen , Yong Du

Accurate diffusivities in fcc Ni–Fe–Mo alloys are of significant importance in designing high-quality magnetic alloys. In this work, totally twelve fcc single-phase diffusion couples are assembled to determine the diffusivities of fcc Ni–Fe–Mo alloys at 1373, 1423 and 1437 K. The diffusivity matrices at the intersection compositions of diffusion paths are determined by the Matano-Kirkaldy method. In addition, the diffusivity matrices along the whole composition profiles of individual diffusion couple and the atomic mobilities of fcc Ni–Fe–Mo alloys are evaluated by the numerical inverse approach incorporated in CALTPP program. The reliability of the obtained atomic mobilities is verified by comparing the predicted diffusion behaviors with the experimental ones. Furthermore, applying the presently obtained atomic mobilities in combination with thermodynamic descriptions, the three-dimensional maps of interdiffusivites, activation energy and frequency-factor planes of fcc Ni–Fe–Mo alloys are constructed to display the composition- and temperature-dependent diffusion properties. The presently obtained diffusivities and atomic mobilities of the Ni–Fe–Mo fcc phase are expected to contribute to high-efficiency Ni–Fe–Mo magnetic alloy design.

{"title":"Interdiffusivity matrices and atomic mobilities in fcc Ni–Fe–Mo alloys: Experiment and modeling","authors":"Taibai Fu , Yuling Liu , Huixin Liu , Changfa Du , Shiyi Wen , Yong Du","doi":"10.1016/j.calphad.2024.102773","DOIUrl":"10.1016/j.calphad.2024.102773","url":null,"abstract":"<div><div>Accurate diffusivities in fcc Ni–Fe–Mo alloys are of significant importance in designing high-quality magnetic alloys. In this work, totally twelve fcc single-phase diffusion couples are assembled to determine the diffusivities of fcc Ni–Fe–Mo alloys at 1373, 1423 and 1437 K. The diffusivity matrices at the intersection compositions of diffusion paths are determined by the Matano-Kirkaldy method. In addition, the diffusivity matrices along the whole composition profiles of individual diffusion couple and the atomic mobilities of fcc Ni–Fe–Mo alloys are evaluated by the numerical inverse approach incorporated in CALTPP program. The reliability of the obtained atomic mobilities is verified by comparing the predicted diffusion behaviors with the experimental ones. Furthermore, applying the presently obtained atomic mobilities in combination with thermodynamic descriptions, the three-dimensional maps of interdiffusivites, activation energy and frequency-factor planes of fcc Ni–Fe–Mo alloys are constructed to display the composition- and temperature-dependent diffusion properties. The presently obtained diffusivities and atomic mobilities of the Ni–Fe–Mo fcc phase are expected to contribute to high-efficiency Ni–Fe–Mo magnetic alloy design.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102773"},"PeriodicalIF":1.9,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142705582","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 calculation of the Al-Cr-Pd ternary system

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2024-11-18 DOI: 10.1016/j.calphad.2024.102766

Siqi Wang , Wei Yu , Ying Ran , Jingxian Hu , Xinming Wang , Zhi Li , Fucheng Yin , Ya Liu

The phase relations of the Al-Cr-Pd ternary system above 1100 °C and the thermodynamic description were lacking to guide the compositional design of the Cr and Pd co-modified aluminide coating. Herein, the isothermal section of the Al-Cr-Pd ternary system at 1150 °C was experimentally determined through scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy and X-ray diffraction. In addition, a thermodynamic description of the ternary system was established by the application of CALPHAD (CALculation of PHAse Diagrams) technique based on the experimental results of the isothermal section at 930, 970, 990, 1020 and 1150 °C. The solidification paths of typical alloys determined in the previous literature were also fitted. A set of self–consistent thermodynamic parameters for the Al-Cr-Pd ternary system was obtained with a reasonable agreement between the experimental and calculated results. The results provide a basis for the compositional design of aluminide coatings and enrich the Al-based database.

{"title":"Experimental investigation and thermodynamic calculation of the Al-Cr-Pd ternary system","authors":"Siqi Wang , Wei Yu , Ying Ran , Jingxian Hu , Xinming Wang , Zhi Li , Fucheng Yin , Ya Liu","doi":"10.1016/j.calphad.2024.102766","DOIUrl":"10.1016/j.calphad.2024.102766","url":null,"abstract":"<div><div>The phase relations of the Al-Cr-Pd ternary system above 1100 °C and the thermodynamic description were lacking to guide the compositional design of the Cr and Pd co-modified aluminide coating. Herein, the isothermal section of the Al-Cr-Pd ternary system at 1150 °C was experimentally determined through scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy and X-ray diffraction. In addition, a thermodynamic description of the ternary system was established by the application of CALPHAD (CALculation of PHAse Diagrams) technique based on the experimental results of the isothermal section at 930, 970, 990, 1020 and 1150 °C. The solidification paths of typical alloys determined in the previous literature were also fitted. A set of self–consistent thermodynamic parameters for the Al-Cr-Pd ternary system was obtained with a reasonable agreement between the experimental and calculated results. The results provide a basis for the compositional design of aluminide coatings and enrich the Al-based database.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102766"},"PeriodicalIF":1.9,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142705581","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

High temperature phase relations and structure determination of solid solutions in the ternary Nd-Dy-Cu system 三元钕-镝-铜体系固溶体的高温相关系和结构测定

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2024-11-16 DOI: 10.1016/j.calphad.2024.102770

Srečo D. Škapin , Amalija Golobič , Edith De Leon , Catalina O. Tudor , Matjaž Spreitzer , Danilo Suvorov , Miha Zakotnik

The sub-solidus phase relations in the ternary Nd-Dy-Cu system were determined for an isothermal section at 550 °C. The samples were prepared by arc-melting and subsequent annealing in a protective atmosphere for 120 h. The phases in the prepared samples were characterized by X-ray powder diffraction and scanning electron microscopy, and their composition was determined by energy-dispersive spectroscopy. The intermetallic compounds based on the Dy-Cu system are compatible with compounds based on Nd-Cu-based and exhibit a high degree of solid-state solubility. The crystal structures of the solid solutions and their transformations were determined in detail. In the Cu-rich part of the system, the compound DyCu₇, which is stable above 700 °C according to literature data, was confirmed under the applied experimental conditions and is connected to NdCu₆ by a tie line.

在 550 °C 等温段测定了三元钕-镝-铜体系的亚固相关系。通过 X 射线粉末衍射和扫描电子显微镜对制备的样品中的相进行了表征，并通过能量色散光谱测定了它们的成分。基于 Dy-Cu 体系的金属间化合物与基于 Nd-Cu 体系的化合物兼容，并表现出较高的固态溶解度。研究人员详细测定了固溶体的晶体结构及其转变。在该体系的富铜部分，化合物 DyCu7 在应用的实验条件下得到了证实，根据文献数据，该化合物在 700 °C 以上是稳定的，并通过一条连接线与 NdCu6 相连。

引用次数: 0

Phase equilibria relationship in the FetO-TiO2-CaO-SiO2 system with CaO/SiO2 weight ratio of 1.2 at 1673K 1673K 下 CaO/SiO2 重量比为 1.2 的 FetO-TiO2-CaO-SiO2 体系中的相平衡关系

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2024-11-14 DOI: 10.1016/j.calphad.2024.102768

Youyu Li, Baijun Yan

Phase equilibria relationship in the Fe_tO-TiO₂-CaO-SiO₂ system with CaO/SiO₂ weight ratio of 1.2 under argon atmosphere were identified experimentally at 1673K by employing high-temperature equilibration method followed by electron probe X-ray microanalysis (EPMA) and X-Ray Diffraction (XRD) measurements. It was found that there exist 7 crystal phases and 1 liquid phase in the system, and 19 different kinds of phase equilibria relationship exist among these 8 phases. The 7 crystal phases are as follows: kilchoanite (Ca₃Si₂O₇), ulvöspinel (Fe_3-xTi_xO₄), pseudobrookite (FeO·2TiO₂), ilmenite (FeTiO₃), perovskite (CaTiO₃), rutile (TiO₂) and wüstite (Fe_tO). By using L as the symbol for liquid phase, K for kilchoanite, U for ulvöspinel, B for pseudobrookite, I for ilmenite, P for perovskite, R for rutile and W for wüstite, the 19 phase equilibria relationships formed by these phases can be summarized as follows: 1) single L, 2) L + U, 3) L + R, 4) L + W, 5) L + K, 6) L + I, 7) L + B, 8) L + P, 9) L + R + P, 10) L + I + P, 11) L + B + I, 12) L + R + B, 13) L + U + W, 14) L + U + I, 15) L + U + P, 16) L + P + B, 17) L + U + I + P, 18) L + R + B + P, and 19) L + B + I + P. Finally, based on the above-determined phase equilibria relationship, a section phase diagram of the system at 1673K was constructed. From the constructed phase diagram, the evolution of phases caused by composition change can be seen graphically.

在氩气环境下，采用高温平衡法，通过电子探针 X 射线显微分析（EPMA）和 X 射线衍射（XRD）测量，在 1673K 温度下确定了 CaO/SiO2 重量比为 1.2 的 FetO-TiO2-CaO-SiO2 体系中的相平衡关系。研究发现，该体系中存在 7 种晶相和 1 种液相，这 8 种相之间存在 19 种不同的相平衡关系。这 7 种晶相分别是：千层岩（Ca3Si2O7）、乌尔沃斯宾石（Fe3-xTixO4）、假沸石（FeO-2TiO2）、钛铁矿（FeTiO3）、透辉石（CaTiO3）、金红石（TiO2）和武氏石（FetO）。用 L 表示液相，K 表示千长石，U 表示乌洛托品石，B 表示假沸石，I 表示钛铁矿，P 表示透辉石，R 表示金红石，W 表示绿泥石，这些相形成的 19 种相平衡关系可归纳如下：1) 单 L，2) L + U，3) L + R，4) L + W，5) L + K，6) L + I，7) L + B，8) L + P，9) L + R + P，10) L + I + P，11) L + B + I、12）L + R + B，13）L + U + W，14）L + U + I，15）L + U + P，16）L + P + B，17）L + U + I + P，18）L + R + B + P，19）L + B + I + P。最后，根据上述确定的相平衡关系，构建了 1673K 时体系的剖面相图。从所构建的相图中，我们可以看到成分变化所引起的相的演化过程。

{"title":"Phase equilibria relationship in the FetO-TiO2-CaO-SiO2 system with CaO/SiO2 weight ratio of 1.2 at 1673K","authors":"Youyu Li, Baijun Yan","doi":"10.1016/j.calphad.2024.102768","DOIUrl":"10.1016/j.calphad.2024.102768","url":null,"abstract":"<div><div>Phase equilibria relationship in the FetO-TiO2-CaO-SiO2 system with CaO/SiO2 weight ratio of 1.2 under argon atmosphere were identified experimentally at 1673K by employing high-temperature equilibration method followed by electron probe X-ray microanalysis (EPMA) and X-Ray Diffraction (XRD) measurements. It was found that there exist 7 crystal phases and 1 liquid phase in the system, and 19 different kinds of phase equilibria relationship exist among these 8 phases. The 7 crystal phases are as follows: kilchoanite (Ca3Si2O7), ulvöspinel (Fe3-xTixO4), pseudobrookite (FeO·2TiO2), ilmenite (FeTiO3), perovskite (CaTiO3), rutile (TiO2) and wüstite (FetO). By using L as the symbol for liquid phase, K for kilchoanite, U for ulvöspinel, B for pseudobrookite, I for ilmenite, P for perovskite, R for rutile and W for wüstite, the 19 phase equilibria relationships formed by these phases can be summarized as follows: 1) single L, 2) L + U, 3) L + R, 4) L + W, 5) L + K, 6) L + I, 7) L + B, 8) L + P, 9) L + R + P, 10) L + I + P, 11) L + B + I, 12) L + R + B, 13) L + U + W, 14) L + U + I, 15) L + U + P, 16) L + P + B, 17) L + U + I + P, 18) L + R + B + P, and 19) L + B + I + P. Finally, based on the above-determined phase equilibria relationship, a section phase diagram of the system at 1673K was constructed. From the constructed phase diagram, the evolution of phases caused by composition change can be seen graphically.</div></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"87 ","pages":"Article 102768"},"PeriodicalIF":1.9,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142651977","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 relationship in Gd2O3-Nd2O3-ZrO2 system at 1673 K and 1873 K 1673 K 和 1873 K 下 Gd2O3-Nd2O3-ZrO2 系统的相关系

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2024-11-13 DOI: 10.1016/j.calphad.2024.102767

Kai Xu, Taowen Zheng, Xuezhen Che, Liumei Su, Dandan Huang

The phase relationship in the Gd₂O₃-Nd₂O₃-ZrO₂ system at 1673 K and 1873 K was investigated by X-ray diffraction, scanning electron microscopy and electron probe microanalysis. Samples with different compositions were annealed in air at temperatures of 1673 K and 1873 K after preparation. The isothermal section of the Gd₂O₃-Nd₂O₃-ZrO₂ ternary system has been developed. No ternary compound was found at 1673 K and 1873 K. There exist fields of solid solution based on cubic (C) and monoclinic (B) modifications of Gd₂O₃, tetragonal (T) and cubic modifications of ZrO₂, A-Nd₂O₃, and pyrochlore-type Nd₂Zr₂O₇ phase.

通过 X 射线衍射、扫描电子显微镜和电子探针显微分析，研究了 1673 K 和 1873 K 下 Gd2O3-Nd2O3-ZrO2 系统的相关系。不同成分的样品在制备后分别在 1673 K 和 1873 K 的温度下进行空气退火。开发出了 Gd2O3-Nd2O3-ZrO2 三元体系的等温段。Gd2O3 的立方（C）和单斜（B）、ZrO2 的四方（T）和立方、A-Nd2O3 和火成岩型 Nd2Zr2O7 相都存在固溶体。

引用次数: 0

Liquidus projection and miscibility gap of the Ag-Cu-Te ternary system 银-铜-碲三元体系的液相投影和混溶间隙

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2024-11-08 DOI: 10.1016/j.calphad.2024.102765

Sinn-wen Chen , Pin-shuo Huang , Yung-Chun Tsai , Yohanes Hutabalian

Ag-Cu-Te is a significant material system, and experimental measurements have been conducted to determine its liquidus projection. Aside from the terminal solid solution phases and binary compounds, there exists a ternary compound known as AgCuTe. The ten primary solidification phases include (Ag), Ag₂Te, Ag_1.9Te, Ag₅Te₃, (Te), CuTe, Cu₃Te₂, Cu₂Te, (Cu), and AgCuTe. A liquid miscibility gap with a very wide compositional range is observed. When the alloys are at temperatures higher than those of the binodal curves, they are entirely molten. Interesting spherical-shaped microstructures are observed when the alloys solidify passing through the liquid miscibility gap. Furthermore, it has been determined that there are nine invariant reactions, consisting of three Class I reactions (L ↔ α + β + γ) three Class II reactions (L + α ↔ β + γ), and three Class III reactions (L + α + β ↔ γ). The highest and lowest invariant reaction temperatures are determined to be 849.0 °C and 308.0 °C, respectively.

银-铜-碲是一种重要的材料系统，人们通过实验测量来确定其液相投影。除了终端固溶相和二元化合物外，还有一种称为 AgCuTe 的三元化合物。十种主要固溶相包括（Ag）、Ag2Te、Ag1.9Te、Ag5Te3、（Te）、CuTe、Cu3Te2、Cu2Te、（Cu）和 AgCuTe。观察到液态混溶间隙的成分范围非常宽。当合金的温度高于二元曲线的温度时，它们完全熔化。当合金凝固穿过液体混溶间隙时，会观察到有趣的球形微结构。此外，还确定了九种不变反应，包括三种 I 类反应（L ↔ α + β + γ）、三种 II 类反应（L + α ↔ β + γ）和三种 III 类反应（L + α + β ↔ γ）。最高和最低不变反应温度分别为 849.0 ℃ 和 308.0 ℃。

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引用次数: 0

Catastrophe theory and thermodynamic instability to predict congruent melting temperature of crystals 用灾难理论和热力学不稳定性预测晶体的同熔温度

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2024-11-04 DOI: 10.1016/j.calphad.2024.102761

Marcello Merli , Costanza Bonadiman , Alessandro Pavese

Melting temperature (T_m) is a crucial physical property of solids and plays an important role in the characterization of materials. Therefore, the capacity to predict T_m is a relevant issue for solid state sciences. This investigation aims i) to provide a theoretical basis for the link between catastrophe theory and thermodynamic instability; ii) to estimate T_m through the notion of “degenerate critical temperature” (T_d), related to (P_d,V_d,T_d), where K_T → 0 and the Gibbs function shows a non-Morse behaviour; iii) to compare predictions of (P_m,T_m) with observations for three crystalline pure substances that undergo congruent melting and exhibit different bonding and stability ranges: NaCl (halite), SiO_2,st (stishovite), and MgSiO₃ (perovskite). The P-T locus of K_T = 0 associated with melting is identified using the maximum values of T_d and ΔH/ΔV at a given pressure. We observed an average absolute discrepancy ranging between 0.2 % (halite) and 5.8 % (stishovite), and an agreement between theoretical and experimental T(P)_melting-points from better than 1 to approximately 14 %.

熔融温度（Tm）是固体的一项关键物理特性，在材料表征中发挥着重要作用。因此，预测 Tm 的能力是固体科学的一个相关问题。这项研究旨在 i) 为灾难理论与热力学不稳定性之间的联系提供理论依据；ii) 通过与 (Pd,Vd,Td) 相关的 "退化临界温度"（Td）概念估算 Tm，其中 KT → 0 且吉布斯函数显示非莫氏行为；iii) 将 (Pm,Tm) 的预测结果与对三种晶体纯物质的观察结果进行比较，这三种物质会发生同熔，并表现出不同的键合和稳定性范围：NaCl（海绿石）、SiO2,st（石英）和 MgSiO3（透辉石）。利用给定压力下 Td 和 ΔH/ΔV 的最大值，确定了与熔化相关的 KT = 0 的 P-T 位置。我们观察到的平均绝对差异范围在 0.2 %（海泡石）和 5.8 %（菱锰矿）之间，理论和实验 T（P）熔点之间的一致性从优于 1 % 到大约 14 % 不等。

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引用次数: 0

A new model for precipitation kinetics considering diffusion within the precipitates 考虑到沉淀物内部扩散的沉淀动力学新模型

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry

Pub Date : 2024-11-01 DOI: 10.1016/j.calphad.2024.102764

Ze Sheng , Manon Bonvalet Rolland , Peter Hedström

Quantitative modelling of precipitation kinetics can play an important role in a computational materials design framework. For many material systems, e.g., the Fe-Cu system, the precipitates (rich in Cu at equilibrium) nucleate at a composition far away from the equilibrium. This in turn affects the precipitation kinetics, and the capability to model the compositional evolution of the Cu precipitates is therefore important. In the present work we propose a new approach implemented in a Langer-Schwartz-Kampmann-Wagner precipitation modelling framework where the concentration profile inside the precipitates is defined with an explicit function and the diffusive fluxes in both precipitates and matrix are solved concurrently to compute the growth rate of the precipitates. The new model is evaluated with respect to results from atom probe tomography for Cu precipitation in a 15–5 PH stainless steel. A parameter study of the effect of diffusion coefficients and interfacial energies is conducted, and it is concluded that the new model is capable of describing the experimentally determined evolution of the Cu precipitate volume fraction, mean radius, number density and composition.

沉淀动力学定量建模可在计算材料设计框架中发挥重要作用。对于许多材料体系，例如铁-铜体系，沉淀物（平衡时富含铜）的成核成分与平衡成分相去甚远。这反过来又会影响沉淀动力学，因此建立铜沉淀物成分演变模型的能力非常重要。在本研究中，我们提出了一种在朗格-施瓦茨-坎普曼-瓦格纳沉淀建模框架中实施的新方法，即用一个显式函数定义沉淀物内部的浓度分布，并同时求解沉淀物和基体中的扩散通量，以计算沉淀物的增长率。根据原子探针层析成像法对 15-5 PH 不锈钢中的铜析出结果对新模型进行了评估。对扩散系数和界面能的影响进行了参数研究，得出的结论是新模型能够描述实验测定的铜沉淀体积分数、平均半径、数量密度和成分的演变。

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引用次数: 0

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