Pub Date : 2025-12-26DOI: 10.1016/j.scriptamat.2025.117145
Xavier Quintana , Mackenzie Warwick , Muhammad Jahangir Khan Lodhi , Kevin Field , Julie Tucker , Fei Teng , Trishelle Copeland-Johnson
Ni-Cr-Mo alloys are widely used in the nuclear industry as structural materials due to their high temperature strength and corrosion resistance. Ni-based alloys containing around 33 at.% (Cr+Mo) developed a long-range ordered Ni2(Cr,Mo) phase after thermal aging and/or irradiation. The ordering mechanism for thermally-aged Ni2(Cr,Mo) phase is well-understood, characterized to be sluggish, homogeneous, and isotropic. The ordering mechanism for irradiation-induced Ni2(Cr,Mo) phase is not fully understood, characterized as having rapid formation and demonstrating anisotropic precipitation. This work elucidates the anisotropic precipitation and anisotropic precipitation mechanism of Ni2(Cr,Mo) after proton irradiation in Ni-Cr-Mo alloys. Selected area electron diffraction and bright-field scanning transmission electron microscopy imaging are used to image superlattice reflections from the ordered phase and irradiation-induced defects, respectively. A higher degree of anisotropic precipitation is observed with increasing dislocation loop and void size; a phenomenon not observed in thermally aged samples.
{"title":"Anisotropic growth of Ni2(Cr,Mo) ordered phase in proton irradiated Ni-Cr-Mo alloys","authors":"Xavier Quintana , Mackenzie Warwick , Muhammad Jahangir Khan Lodhi , Kevin Field , Julie Tucker , Fei Teng , Trishelle Copeland-Johnson","doi":"10.1016/j.scriptamat.2025.117145","DOIUrl":"10.1016/j.scriptamat.2025.117145","url":null,"abstract":"<div><div>Ni-Cr-Mo alloys are widely used in the nuclear industry as structural materials due to their high temperature strength and corrosion resistance. Ni-based alloys containing around 33 at.% (Cr+Mo) developed a long-range ordered Ni<sub>2</sub>(Cr,Mo) phase after thermal aging and/or irradiation. The ordering mechanism for thermally-aged Ni<sub>2</sub>(Cr,Mo) phase is well-understood, characterized to be sluggish, homogeneous, and isotropic. The ordering mechanism for irradiation-induced Ni<sub>2</sub>(Cr,Mo) phase is not fully understood, characterized as having rapid formation and demonstrating anisotropic precipitation. This work elucidates the anisotropic precipitation and anisotropic precipitation mechanism of Ni<sub>2</sub>(Cr,Mo) after proton irradiation in Ni-Cr-Mo alloys. Selected area electron diffraction and bright-field scanning transmission electron microscopy imaging are used to image superlattice reflections from the ordered phase and irradiation-induced defects, respectively. A higher degree of anisotropic precipitation is observed with increasing dislocation loop and void size; a phenomenon not observed in thermally aged samples.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"274 ","pages":"Article 117145"},"PeriodicalIF":5.6,"publicationDate":"2025-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837427","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-26DOI: 10.1016/j.scriptamat.2025.117153
M. Sun , W.B. Jiang , J.F. Peng , Q.F. Fang , X.B. Wu
The detrimental effect of the ordered D03 structure on the magnetostriction of Fe-Ga alloys has been extensively recognized over the past two decades, yet its role in governing magnetic domain behavior and damping characteristics remains poorly understood. In this study, a series of Fe-Ga alloys with systematically varied D03 phase fractions were designed to elucidate the influence of nano-scaled D03 precipitates on defect relaxation, damping performance, and magnetic domain morphology. With increasing Ga content, the D03 phase fraction increases progressively, accompanied by a morphological evolution from spherical to near-rectangular shapes due to spatial confinement. Unexpectedly, the widespread precipitation of D03 does not eliminate magnetic damping, and instead it shifts the onset of magnetic damping to higher strain amplitudes. Moreover, the presence of enlarged D03 precipitates raises the critical amplitude required to initiate magnetic domain motion, below which the domain activity becomes effectively frozen. This work closes a key knowledge gap in the low-amplitude magnetic mechanical hysteresis damping regime and demonstrates that tailoring the size of the second-phase precipitates offers a viable strategy to modulate the amplitude range for achieving high damping.
{"title":"Strain-dependent magnetic domain freezing and unfreezing governed by D03 phase evolution in Fe-Ga alloys","authors":"M. Sun , W.B. Jiang , J.F. Peng , Q.F. Fang , X.B. Wu","doi":"10.1016/j.scriptamat.2025.117153","DOIUrl":"10.1016/j.scriptamat.2025.117153","url":null,"abstract":"<div><div>The detrimental effect of the ordered D0<sub>3</sub> structure on the magnetostriction of Fe-Ga alloys has been extensively recognized over the past two decades, yet its role in governing magnetic domain behavior and damping characteristics remains poorly understood. In this study, a series of Fe-Ga alloys with systematically varied D0<sub>3</sub> phase fractions were designed to elucidate the influence of nano-scaled D0<sub>3</sub> precipitates on defect relaxation, damping performance, and magnetic domain morphology. With increasing Ga content, the D0<sub>3</sub> phase fraction increases progressively, accompanied by a morphological evolution from spherical to near-rectangular shapes due to spatial confinement. Unexpectedly, the widespread precipitation of D0<sub>3</sub> does not eliminate magnetic damping, and instead it shifts the onset of magnetic damping to higher strain amplitudes. Moreover, the presence of enlarged D0<sub>3</sub> precipitates raises the critical amplitude required to initiate magnetic domain motion, below which the domain activity becomes effectively frozen. This work closes a key knowledge gap in the low-amplitude magnetic mechanical hysteresis damping regime and demonstrates that tailoring the size of the second-phase precipitates offers a viable strategy to modulate the amplitude range for achieving high damping.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"274 ","pages":"Article 117153"},"PeriodicalIF":5.6,"publicationDate":"2025-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837429","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-26DOI: 10.1016/j.scriptamat.2025.117149
Jingxian Zhang, Qianglong Liang, Xiangdong Ding
NiTi-based shape memory alloys are promising candidates for solid-state refrigeration owing to the latent heat associated with stress-induced martensitic transformations. However, the conventional B2→B19′ pathway is constrained by a fundamental trade-off between elastocaloric performance and cyclic stability. In this work, we demonstrate that activating the R→B19′ transformation pathway effectively circumvents this limitation. Differential scanning calorimetry confirms stable and reversible R→B19′ transformations in binary NiTi alloys. The reduced energy barrier between the R-phase and B19′ martensite facilitates a more continuous and efficient transformation, thereby suppressing the accumulation of irreversible defects. Through integrated thermomechanical processing and microstructural characterization, we show that NiTi alloys undergoing reversible R↔B19′ transformations exhibit a large adiabatic temperature change (18.59 K), high recoverable strain (4.86%), and exceptional cycling stability, retaining over 99% of performance after 200 tensile cycles. These findings establish a robust design strategy for high-performance shape memory alloys.
{"title":"Cyclic stable superelasticity and elastocaloric effect via the R→B19′ transformation in NiTi","authors":"Jingxian Zhang, Qianglong Liang, Xiangdong Ding","doi":"10.1016/j.scriptamat.2025.117149","DOIUrl":"10.1016/j.scriptamat.2025.117149","url":null,"abstract":"<div><div>NiTi-based shape memory alloys are promising candidates for solid-state refrigeration owing to the latent heat associated with stress-induced martensitic transformations. However, the conventional B2→B19′ pathway is constrained by a fundamental trade-off between elastocaloric performance and cyclic stability. In this work, we demonstrate that activating the R→B19′ transformation pathway effectively circumvents this limitation. Differential scanning calorimetry confirms stable and reversible R→B19′ transformations in binary NiTi alloys. The reduced energy barrier between the R-phase and B19′ martensite facilitates a more continuous and efficient transformation, thereby suppressing the accumulation of irreversible defects. Through integrated thermomechanical processing and microstructural characterization, we show that NiTi alloys undergoing reversible R↔B19′ transformations exhibit a large adiabatic temperature change (18.59 K), high recoverable strain (4.86%), and exceptional cycling stability, retaining over 99% of performance after 200 tensile cycles. These findings establish a robust design strategy for high-performance shape memory alloys.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"274 ","pages":"Article 117149"},"PeriodicalIF":5.6,"publicationDate":"2025-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837428","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-24DOI: 10.1016/j.scriptamat.2025.117151
Weizong Bao , Ning Ding , Jiawen Zhang , Ziqi Mei , Guoqiang Xie , Binbin He , Wenjun Lu
Overcoming the strength–ductility trade-off in structural alloys has long relied on micro/nanoscale defect engineering. Here we present a coordinated design framework that combines lattice distortion with control of stacking fault energy (SFE) in a CoCrNiAl multi-principal element alloy (MPEA). Al, with a 14 % atomic size mismatch, is selected to induce strong lattice distortion while simultaneously lowering the SFE. First-principles calculations reveal that this dual effect arises from both increased bond length variation, which enhances solid-solution strengthening, and charge transfer with bond strengthening, which reduces the SFE. The lowered SFE activates deformation twinning and stacking fault formation, sustaining strain hardening and improving ductility. This cross-scale design offers a complementary perspective to conventional defect-based approaches for developing high-performance alloys.
{"title":"Optimizing strength and ductility in CoCrNiAl alloys by coupling lattice distortion with stacking fault energy","authors":"Weizong Bao , Ning Ding , Jiawen Zhang , Ziqi Mei , Guoqiang Xie , Binbin He , Wenjun Lu","doi":"10.1016/j.scriptamat.2025.117151","DOIUrl":"10.1016/j.scriptamat.2025.117151","url":null,"abstract":"<div><div>Overcoming the strength–ductility trade-off in structural alloys has long relied on micro/nanoscale defect engineering. Here we present a coordinated design framework that combines lattice distortion with control of stacking fault energy (SFE) in a CoCrNiAl multi-principal element alloy (MPEA). Al, with a 14 % atomic size mismatch, is selected to induce strong lattice distortion while simultaneously lowering the SFE. First-principles calculations reveal that this dual effect arises from both increased bond length variation, which enhances solid-solution strengthening, and charge transfer with bond strengthening, which reduces the SFE. The lowered SFE activates deformation twinning and stacking fault formation, sustaining strain hardening and improving ductility. This cross-scale design offers a complementary perspective to conventional defect-based approaches for developing high-performance alloys.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"274 ","pages":"Article 117151"},"PeriodicalIF":5.6,"publicationDate":"2025-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145836953","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Interstitial elements such as nitrogen and oxygen can significantly harden titanium alloys, but they severely compromise plasticity, primarily due to their suppression of deformation twinning and propensity for grain boundary segregation. In this work, our findings reveal that water quenching induces {101}<102> compressive twins and FCC phase formation in ultra-high interstitial Ti alloys, thereby stabilizing the microstructure and mitigating stress localization. Remarkably, water quenching increases the ductility of titanium alloys containing ultra-high interstitial solutes (with nitrogen content exceeding 1.1 wt.%) from 3 % to 11 % while maintaining tensile strength above 1000 MPa, establishing an unprecedented strength-ductility synergy in ultra-high interstitial systems. These insights offer a viable pathway for repurposing Ti scrap with elevated interstitials and designing high-performance alloys through rapid cooling techniques compatible with additive manufacturing.
{"title":"Water quenching enhances ductility of titanium alloys with ultra-high interstitial solutes","authors":"Yahui Yang , Biao Chen , Katsuyoshi Kondoh , Jianghua Shen","doi":"10.1016/j.scriptamat.2025.117144","DOIUrl":"10.1016/j.scriptamat.2025.117144","url":null,"abstract":"<div><div>Interstitial elements such as nitrogen and oxygen can significantly harden titanium alloys, but they severely compromise plasticity, primarily due to their suppression of deformation twinning and propensity for grain boundary segregation. In this work, our findings reveal that water quenching induces {10<span><math><mover><mn>1</mn><mo>¯</mo></mover></math></span>1}<10<span><math><mover><mn>1</mn><mo>¯</mo></mover></math></span>2> compressive twins and FCC phase formation in ultra-high interstitial Ti alloys, thereby stabilizing the microstructure and mitigating stress localization. Remarkably, water quenching increases the ductility of titanium alloys containing ultra-high interstitial solutes (with nitrogen content exceeding 1.1 wt.%) from 3 % to 11 % while maintaining tensile strength above 1000 MPa, establishing an unprecedented strength-ductility synergy in ultra-high interstitial systems. These insights offer a viable pathway for repurposing Ti scrap with elevated interstitials and designing high-performance alloys through rapid cooling techniques compatible with additive manufacturing.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"274 ","pages":"Article 117144"},"PeriodicalIF":5.6,"publicationDate":"2025-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145836954","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-20DOI: 10.1016/j.scriptamat.2025.117146
Bubu Luan , Jinghui Gao , Peng Wang , Jun Cheng , Yixuan He , Meifeng He
Eutectic high-entropy alloys (EHEAs) are extensively studied for their exceptional mechanical properties; however, the dependence of traditional EHEAs on Co restricts their industrial applications. In this study, a novel Co-free Ni55Fe28Al17 (at%) EHEA was developed. High-temperature heat treatment induced defect-driven interface reconstruction, resulting in dense internal boundaries within the lamellar BCC_B2 structures. This process created curvature variations and concentrated stress, prompting localized separation and reformation that transformed the lamellae into lower-energy spherical morphologies. This spheroidization simultaneously reduced interfacial stress accumulation and controls dislocation motion, mitigating phase deformation mismatch. A 12 h treatment significantly enhanced the mechanical properties, achieving a strength of 1017.42 MPa and ductility of 21.16 %. These values approach those of the high-performance AlCoCrFeNi2.1 EHEA (1061 MPa, 24.8 %) under comparable treatment, representing increases of 129.74 % in strength and 484.21 % in ductility compared to the untreated state. This strategy provides a theoretical framework for the development of high-strength and ductile alloys.
{"title":"Subgrain boundary-driven spheroidization synergistically enhances strength and ductility in Ni-based eutectic medium-entropy alloys","authors":"Bubu Luan , Jinghui Gao , Peng Wang , Jun Cheng , Yixuan He , Meifeng He","doi":"10.1016/j.scriptamat.2025.117146","DOIUrl":"10.1016/j.scriptamat.2025.117146","url":null,"abstract":"<div><div>Eutectic high-entropy alloys (EHEAs) are extensively studied for their exceptional mechanical properties; however, the dependence of traditional EHEAs on Co restricts their industrial applications. In this study, a novel Co-free Ni<sub>55</sub>Fe<sub>28</sub>Al<sub>17</sub> (at%) EHEA was developed. High-temperature heat treatment induced defect-driven interface reconstruction, resulting in dense internal boundaries within the lamellar BCC_B2 structures. This process created curvature variations and concentrated stress, prompting localized separation and reformation that transformed the lamellae into lower-energy spherical morphologies. This spheroidization simultaneously reduced interfacial stress accumulation and controls dislocation motion, mitigating phase deformation mismatch. A 12 h treatment significantly enhanced the mechanical properties, achieving a strength of 1017.42 MPa and ductility of 21.16 %. These values approach those of the high-performance AlCoCrFeNi<sub>2.1</sub> EHEA (1061 MPa, 24.8 %) under comparable treatment, representing increases of 129.74 % in strength and 484.21 % in ductility compared to the untreated state. This strategy provides a theoretical framework for the development of high-strength and ductile alloys.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"274 ","pages":"Article 117146"},"PeriodicalIF":5.6,"publicationDate":"2025-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145836951","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-20DOI: 10.1016/j.scriptamat.2025.117148
Yao Zhang , Yancheng Li , Jinlin Li , Qing Wang , Jingyu Pang , Hongwei Zhang , Lei Shi , Liming Lei , Peter K. Liaw
A novel high-strength Ni-Co-base wrought superalloy (Ni-38Co-2.7Al-3.3Ti-0.5Nb-0.9Ta-8.3Cr-2.9Mo-5.5W-0.02B-0.03Zr-0.08C, wt.%) with a high volume fraction (∼ 50%) of γ' nanoprecipitates was developed for suppressing intermediate-temperature embrittlement (ITE). The coherent γ/γ' microstructure shows an exceptional thermal stability at 1123 K. The 0.08 wt.% C addition enhances the elongation from < 1 % (in C-free superalloy) to 3.5 ∼ 9 % at ITs (973 ∼ 1073 K) through the formation of MC carbides at grain boundaries, while achieving high yield strength (860 ∼ 890 MPa). Moreover, this superalloy exhibits prominent creep resistance with the rupture lifetime of 129 h under 1073 K / 300 MPa, which is primarily governed by dislocation hindrance from stacking faults (SFs) and antiphase boundaries. It also possesses an excellent strain-hardening capacity at room-temperature due to the presence of abundant SFs and Lomer-Cottrell locks. This work proposes a novel strategy to overcome the ITE in high-strength superalloys for high-temperature applications.
{"title":"Overcoming the intermediate-temperature embrittlement of high-strength Ni-Co-base wrought superalloy via C addition","authors":"Yao Zhang , Yancheng Li , Jinlin Li , Qing Wang , Jingyu Pang , Hongwei Zhang , Lei Shi , Liming Lei , Peter K. Liaw","doi":"10.1016/j.scriptamat.2025.117148","DOIUrl":"10.1016/j.scriptamat.2025.117148","url":null,"abstract":"<div><div>A novel high-strength Ni-Co-base wrought superalloy (Ni-38Co-2.7Al-3.3Ti-0.5Nb-0.9Ta-8.3Cr-2.9Mo-5.5W-0.02B-0.03Zr-0.08C, wt.%) with a high volume fraction (∼ 50%) of γ' nanoprecipitates was developed for suppressing intermediate-temperature embrittlement (ITE). The coherent γ/γ' microstructure shows an exceptional thermal stability at 1123 K. The 0.08 wt.% C addition enhances the elongation from < 1 % (in C-free superalloy) to 3.5 ∼ 9 % at ITs (973 ∼ 1073 K) through the formation of MC carbides at grain boundaries, while achieving high yield strength (860 ∼ 890 MPa). Moreover, this superalloy exhibits prominent creep resistance with the rupture lifetime of 129 h under 1073 K / 300 MPa, which is primarily governed by dislocation hindrance from stacking faults (SFs) and antiphase boundaries. It also possesses an excellent strain-hardening capacity at room-temperature due to the presence of abundant SFs and Lomer-Cottrell locks. This work proposes a novel strategy to overcome the ITE in high-strength superalloys for high-temperature applications.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"274 ","pages":"Article 117148"},"PeriodicalIF":5.6,"publicationDate":"2025-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145836952","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-19DOI: 10.1016/j.scriptamat.2025.117136
Nicolás Flores , Daniel Salas Mula , Wenle Xu , Sahu Bibhu , Daniel Lewis , Alexandra Eve Salinas , Samantha Mitra , Raj Mahat , Surya R. Kalidindi , Justin Wilkerson , James Paramore , Ankit Srivastiva , George Pharr , Douglas Allaire , Ibrahim Karaman , Brady Butler , Vahid Attari , Raymundo Arróyave
Structural High Entropy Alloys (HEAs) are crucial in advancing technology across various sectors, including aerospace, automotive, and defense industries. Predictive modeling remains constrained by the extreme imbalance between the vast, continuous compositional design space of HEAs and the scarcity and heterogeneity of reliable experimental data. Identifying meaningful chemistry-property linkages under these constraints remains a key bottleneck in accelerating HEA discovery. Here, we address this challenge though a data-efficient, interpretable modeling framework applied to the BIRDSHOT Ni-Co-Fe-Cr-V-Mn-Cu-Al alloy system. Using sensitivity analyses and isometric log-ratio SHAP attributions, we isolate key elemental effects governing mechanical behavior, including the compositional signatures associated with brittle and fractured nanoindentation responses. Bayesian multi-objective optimization is used to tune sparsely connected, overcomplete encoder-decoder models for mapping alloy composition to six mechanical properties. These models outperform conventional regressors, particularly for yield strength and the UTS/YS ratio, demonstrating robust predictive capability and physically consistent interpretability under data-scarce conditions.
{"title":"Data-driven insights into composition-property relationships in FCC high entropy alloys","authors":"Nicolás Flores , Daniel Salas Mula , Wenle Xu , Sahu Bibhu , Daniel Lewis , Alexandra Eve Salinas , Samantha Mitra , Raj Mahat , Surya R. Kalidindi , Justin Wilkerson , James Paramore , Ankit Srivastiva , George Pharr , Douglas Allaire , Ibrahim Karaman , Brady Butler , Vahid Attari , Raymundo Arróyave","doi":"10.1016/j.scriptamat.2025.117136","DOIUrl":"10.1016/j.scriptamat.2025.117136","url":null,"abstract":"<div><div>Structural High Entropy Alloys (HEAs) are crucial in advancing technology across various sectors, including aerospace, automotive, and defense industries. Predictive modeling remains constrained by the extreme imbalance between the vast, continuous compositional design space of HEAs and the scarcity and heterogeneity of reliable experimental data. Identifying meaningful chemistry-property linkages under these constraints remains a key bottleneck in accelerating HEA discovery. Here, we address this challenge though a data-efficient, interpretable modeling framework applied to the BIRDSHOT Ni-Co-Fe-Cr-V-Mn-Cu-Al alloy system. Using sensitivity analyses and isometric log-ratio SHAP attributions, we isolate key elemental effects governing mechanical behavior, including the compositional signatures associated with brittle and fractured nanoindentation responses. Bayesian multi-objective optimization is used to tune sparsely connected, overcomplete encoder-decoder models for mapping alloy composition to six mechanical properties. These models outperform conventional regressors, particularly for yield strength and the UTS/YS ratio, demonstrating robust predictive capability and physically consistent interpretability under data-scarce conditions.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"274 ","pages":"Article 117136"},"PeriodicalIF":5.6,"publicationDate":"2025-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145787821","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-17DOI: 10.1016/j.scriptamat.2025.117137
Abhinav Roy , Karl Sieradzki , Michael J. Waters , James M. Rondinelli , Ian McCue
Recent developments in the percolation theory of passivation have shown that chemical short-range order (SRO) affects the aqueous passivation behavior of alloys. However, there has been no systematic exploration to quantify these SRO effects on percolation in real alloys. In this study, we quantify the effects of SRO on percolation in a binary size-mismatched Cu-Rh alloy and study the related passivation behavior. We develop a mixed-space cluster expansion model trained on the mixing energy calculated using density functional theory. We use the cluster expansion model to sample the configuration space via variance-constrained semi-grand canonical Monte Carlo simulations and develop SRO diagrams over a range of compositions and temperatures. Building on this with the percolation crossover model, specifically the variation of percolation threshold with SRO in the FCC lattice, we construct the first nearest-neighbor chemical percolation diagram. This diagram can inform the design of the next generation of corrosion-resistant metallic alloys.
{"title":"Percolation diagrams derived from first-principles investigation of chemical short-range order in binary alloys","authors":"Abhinav Roy , Karl Sieradzki , Michael J. Waters , James M. Rondinelli , Ian McCue","doi":"10.1016/j.scriptamat.2025.117137","DOIUrl":"10.1016/j.scriptamat.2025.117137","url":null,"abstract":"<div><div>Recent developments in the percolation theory of passivation have shown that chemical short-range order (SRO) affects the aqueous passivation behavior of alloys. However, there has been no systematic exploration to quantify these SRO effects on percolation in real alloys. In this study, we quantify the effects of SRO on percolation in a binary size-mismatched Cu-Rh alloy and study the related passivation behavior. We develop a mixed-space cluster expansion model trained on the mixing energy calculated using density functional theory. We use the cluster expansion model to sample the configuration space via variance-constrained semi-grand canonical Monte Carlo simulations and develop SRO diagrams over a range of compositions and temperatures. Building on this with the percolation crossover model, specifically the variation of percolation threshold with SRO in the FCC lattice, we construct the first nearest-neighbor chemical percolation diagram. This diagram can inform the design of the next generation of corrosion-resistant metallic alloys.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"274 ","pages":"Article 117137"},"PeriodicalIF":5.6,"publicationDate":"2025-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145787824","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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