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An automated computational framework to construct printability maps for additively manufactured metal alloys

npj Computational materials 2024年第1期10卷 569-587页

作者： Sofia Sheikh Brent Vela Pejman Honarmandi Peter morcos David Shoukr Ibrahim Karaman Alaa Elwany Raymundo Arróyave Department of Materials Science and Engineering Texas A&M UniversityCollege StationTXUSA Department of Industrial and Systems Engineering Texas A&M UniversityCollege StationTXUSA

In metal additive manufacturing(Am),processing parameters can affect the probability of macroscopic defect formation(lack-of-fusion,keyholing,balling),which can,in turn,jeopardize the final product’s integrity.A printability map classifies regions in the processing space where an alloy can be printed with or without porosity ***,the creation of these printability maps is *** efforts to generate printability maps have required single-track experiments on pre-alloyed powder,limiting the utilization of these printability maps for the high-throughput design of printable alloys.

关键词： additive porosity limiting

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A deep neural network regressor for phase constitution estimation in the high entropy alloy system Al-Co-Cr-Fe-mn-Nb-Ni

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npj Computational materials 2023年第1期9卷 1661-1674页

作者： G.Vazquez S.Chakravarty R.Gurrola R.Arróyave Department of Materials Science and Engineering Texas A&M UniversityCollege Station 77843 TXUSA Department of Mechanical Engineering Texas A&M UniversityCollege Station 77843 TXUSA Department of Industrial and Systems Engineering Texas A&M UniversityCollege Station 77843 TXUSA

High Entropy Alloys(HEAs)are composed of more than one principal element and constitute a major paradigm in metals *** HEA space is vast and an exhaustive exploration is ***,a thorough estimation of the phases present in the HEA is of paramount importance for alloy *** Learning presents a feasible and non-expensive method for predicting possible new HEAs on-the-fly.A deep neural network(DNN)model for the elemental system of:mn,Ni,Fe,Al,Cr,Nb,and Co is developed using a dataset generated by high-throughput computational thermodynamic calculations using *** features list used for the neural network is developed based on literature and freely available databases.A feature significance analysis matches the reported HEAs phase constitution trends on elemental properties and further expands it by providing so far-overlooked *** final regressor has a coefficient of determination(r^(2))greater than 0.96 for identifying the most recurrent phases and the functionality is tested by running optimization tasks that simulate those required in alloy *** DNN developed constitutes an example of an emulator that can be used in fast,real-time materials discovery/design tasks.

关键词： alloy neural network

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Heterostructures of Ni(II)-doped CdS quantum dots andβ-Pb_(0.33)V_(2)O_(5)nanowires:Enhanced charge separation and redox photocatalysis via doping of QDs

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Nano Research 2024年第12期17卷 10279-10291页

作者： Karoline E.García-Pedraza Jaime R.Ayala Udani Wijethunga Alice R.Giem George Agbeworvi Sarbajit Banerjee David F.Watson Department of Chemistry University at BuffaloThe State University of New YorkBuffaloNew York 14260-3000USA Department of Chemistry Texas A&M UniversityCollege StationTexas 77843USA Department of Materials Science and Engineering Texas A&M UniversityCollege StationTexas 77843USA

We synthesized heterostructures by tethering Ni(II)-doped CdS(Ni:CdS)quantum dots(QDs)toβ-Pb_(0.33)V_(2)O_(5)nanowires(NWs)using L-cysteine as a molecular linker,and we evaluated the influence of doping on their redox photocatalytic *** initially hypothesized that incorporating Ni:CdS QDs into heterostructures could alter excited-state dynamics and mechanisms,and that the localization of excited electrons on Ni 3d states could promote redox photocatalytic mechanisms including reduction of CO_(2).Isolated Ni:CdS QDs were ferromagnetic,and they exhibited enhanced photocatalytic hydrogen evolution and photostability relative to undoped CdS *** Pb_(0.33)V_(2)O_(5)/CdS heterostructures(with undoped QDs)and Pb_(0.33)V_(2)O_(5)/Ni:CdS heterostructures(with Ni(II)-doped QDs)exhibited substantial energetic overlap between valence-band states of QDs and intercalative mid-gap states ofβ-Pb_(0.33)V_(2)O_(5)*** Pb_(0.33)V_(2)O_(5)/CdS heterostructures,photoexcitation of CdS QDs was followed by rapid(50-100 ps)transfer of both holes and electrons toβ-Pb_(0.33)V_(2)O_(5)*** contrast,within Pb_(0.33)V_(2)O_(5)/Ni:CdS heterostructures,holes were transferred from Ni:CdS QDs toβ-Pb_(0.33)V_(2)O_(5)NWs within 100 ps,but electrons were transferred approximately 20-fold more *** difference in electron-and hole-transfer kinetics promoted charge separation across the Pb_(0.33)V_(2)O_(5)/Ni:CdS interface and enabled the photocatalytic reduction of CO_(2)to CO,CH_(4),and HCO_(2)H with>99.9%selectivity relative to the reduction of H+to *** results highlight the opportunity to fine-tune dynamics and mechanisms of excitedstate charge-transfer,and mechanisms of subsequent redox half-reactions,by doping QDs within ***,they reveal the promise of heterostructures comprising QDs and mxVyO5 materials as CO_(2)-reduction photocatalysts.

关键词： heterostructures photocatalysis CO_(2)reduction quantum dots metal vanadates charge transfer

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In situ TEm observations and molecular dynamics simulations of deformation defect activities in mg via nanoindentation

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Journal of magnesium and Alloys 2023年第12期11卷 4513-4524页

作者： Yi-Cheng Lai Yubin Ying Digvijay Yadav Jose Guerrero Yong-Jie Hu Kelvin Y.Xie Department of Materials Science and Engineering Texas A&M UniversityCollege StationTX 77845USA Department of Materials Science and Engineering Drexel UniversityPhiladelphiaPA 19104USA

In this work, we performed in situ nanoindentation in TEm to capture the real-time dislocation and twinning activities in pure mg during loading and unloading. We demonstrated that the screw component of dislocations glides continuously, while the edge components rapidly become sessile during loading. The twin tip propagation is intermittent, whereas the twin boundary migration is more continuous. During unloading, we observed the elastic strain relaxation causes both dislocation retraction and detwinning. moreover,we note that the plastic zone comprised of dislocations in mg is well-defined, which contrasts with the diffused plastic zones observed in face-centered cubic metals under the nanoindentation impressions. Additionally, molecular dynamics simulations were performed to study the formation and evolution of deformation-induced crystallographic defects at the early stages of indentation. We observed that,in addition to dislocations, the I1stacking fault bounded with a <1/2c+p> Frank loop can be generated from the plastic zone ahead of the indenter, and potentially serve as a nucleation source for abundant dislocations observed experimentally. These new findings are anticipated to provide new knowledge on the deformation mechanisms of mg, which are difficult to obtain through conventional ex situ approaches. These observations may serve as a baseline for simulation work that investigate the dynamics of dislocation slip and twinning in mg and alloys.

关键词： In situ TEm molecular dynamics simulation Dislocation Twinning mg Nanoindentation

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A review of current understanding in tribochemical reactions involving lubricant additives

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Friction 2023年第4期11卷 489-512页

作者： Yan CHEN Peter RENNER Hong LIANG Department of Materials Science and Engineering Texas A&M UniversityCollege Station 77843USA J.Mike Walker’66 Department of Mechanical Engineering Texas A&M UniversityCollege Station 77843USA

Lubricants have played important roles in friction and wear reduction and increasing efficiency of mechanical *** optimize tribological performance,chemical reactions between a lubricant and a substrate must be designed *** reactions are chemical reactions enabled or accelerated by mechanical *** activated lubricant additives play important roles in these *** this review,current understanding in mechanisms of chemical reactions under shear has been *** such as oil-soluble organics,ionic liquids(ILs),and nanoparticles(NPs)were analyzed in relation to the tribochemical reaction routes with elements in metallic *** results indicated that phosphorus,sulfur,fluorine,and nitrogen are key elements for tribochemical *** resulting tribofilms from zinc dithiophosphates(ZDDP)and molybdenum dithiocarbamate(moDTC)have been widely reported,yet that from ILs and NPs need to investigate *** review serves as a reference for researchers to design and optimize new lubricants.

关键词： lubricant additives tribochemical reactions oil-soluble organics ionic liquids(ILs) nanoparticles(NPs)

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microencapsulated paraffin as a tribological additive for advanced polymeric coatings

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Friction 2023年第10期11卷 1939-1952页

作者： Reza GHEISARI mariela VAZQUEZ Vasilis TSIGKIS Ali ERDEmIR Karen L.WOOLEY Andreas A.POLYCARPOU J.Mike Walker’66 Department of Mechanical Engineering Texas A&M UniversityCollege Station 77843USA Department of Chemistry Texas A&M UniversityCollege Station 77843USA Department of Materials Science&Engineering Texas A&M UniversityCollege Station 77843USA Department of Chemical Engineering Texas A&M UniversityCollege Station 77843USA

Numerous tribological applications,wherein the use of liquid lubricants is infeasible,require adequate dry *** the use of polymers as an effective solution for dry sliding tribological applications,their poor wear resistance prevents the utilization in harsh industrial *** methods are typically implemented to tackle the poor wear performance of polymers,however sacrificing some of their mechanical/tribological ***,we discussed the introduction of a novel additive,namely microencapsulated phase change material(mPCm)into an advanced polymeric ***,paraffin was encapsulated into melamine-based resin,and the capsules were dispersed in an aromatic thermosetting co-polyester(ATSP)*** found that the mPCm-filled composite exhibited a unique tribological behavior,manifested as“zero wear”,and a super-low coefficient of friction(COF)of *** developed composite outperformed the state-of-the-art polytetrafluoroethylene(PTFE)-filled coatings,under the experimental conditions examined herein.

关键词： microencapsulated phase change material(mPCm) friction reduction additive advanced polymeric coating

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Severe Plastically Deformed mg–Zn–Zr–RE Alloy Developed as a Biomaterial

Severe Plastically Deformed Mg–Zn–Zr–RE Alloy Developed a...

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magnesium Technology Symposium held at the TmS Annual meeting and Exhibition, 2024

作者： Shunmugasamy, Vasanth C. mansoor, Bilal Mechanical Engineering Program Texas A&M University at Qatar Doha Qatar Department of Materials Science and Engineering Texas A&M University College StationTX United States

ISBN: (纸本)9783031502392

mg alloysmagnesium alloys (mg alloys) have high corrosion rateCorrosion Rate that inhibits their application as biomaterialBiomaterials. For safe use as biomaterial, it is essential to control their corrosion ratesCorrosion Rate. In mg alloys, microgalvanicmicro-galvanic corrosion coupling between the α-mg matrix and secondary precipitates can exist which results in increased corrosion rate. To address this challenge, we engineered the microstructuremicrostructure of a biodegradable mg–Zn–RE–Zr alloy by severe plastic deformationPlastic deformation process such as friction stir processingFriction Stir Processing (FSP) (FSP), improving its corrosion resistance and mechanical propertiesmechanical Properties simultaneously. Subjecting the alloy to FSP resulted in refined grains, basal textureTexture and broken and uniformly distributed secondary precipitates. In vitro corrosion of base material showed microgalvanic coupling between precipitate and matrix, resulting in unstable surface layer. The processed alloy showed uniform corrosion owing to formation of stable surface film formation, due to the refined grains, texture, and distribution of precipitates. The results show promising potential of mg alloymagnesium alloys (mg alloys)as biomaterialBiomaterials. © The minerals, metals & materials Society 2024.

关键词： Corrosion resistance

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A physics informed bayesian optimization approach for material design: application to NiTi shape memory alloys

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npj Computational materials 2023年第1期9卷 85-95页

作者： Danial Khatamsaz Raymond Neuberger Arunabha m.Roy Sina Hossein Zadeh Richard Otis Raymundo Arróyave Materials Science and Engineering Department Texas A&M UniversityCollege StationTX 77843USA Engineering and Science Directorate Jet Propulsion LaboratoryCalifornia Institute of TechnologyPasadenaCA 91109USA Mechanical Engineering Department Texas A&M UniversityCollege StationTX 77843USA Department of Industrial&Systems Engineering Texas A&M UniversityCollege StationTX 77843USA

The design of materials and identification of optimal processing parameters constitute a complex and challenging task,necessitating efficient utilization of available *** Optimization(BO)has gained popularity in materials design due to its ability to work with minimal ***,many BO-based frameworks predominantly rely on statistical information,in the form of input-output data,and assume black-box objective *** practice,designers often possess knowledge of the underlying physical laws governing a material system,rendering the objective function not entirely black-box,as some information is partially *** this study,we propose a physics-informed BO approach that integrates physics-infused kernels to effectively leverage both statistical and physical information in the decision-making *** demonstrate that this method significantly improves decision-making efficiency and enables more data-efficient *** applicability of this approach is showcased through the design of NiTi shape memory alloys,where the optimal processing parameters are identified to maximize the transformation temperature.

关键词： alloys shape approach

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WE43 Surface Composite with Oxide Particles by Friction Stir Processing

WE43 Surface Composite with Oxide Particles by Friction Stir...

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magnesium Technology Symposium, 2025, held as part of the TmS Annual meeting and Exhibition, TmS 2025

作者： Ghauri, Hamza Faisal Shunmugasamy, Vasanth C. mansoor, Bilal Department of Materials Science and Engineering Texas A&M University College StationTX77840 United States Mechanical Engineering Program Texas A&M University at Qatar Doha Qatar Department of Mechanical Engineering Texas A&M University College StationTX77840 United States

ISBN: (纸本)9783031810602

WE43WE43 has superior mechanical and corrosionCorrosion performance compared to other magnesium alloysmagnesium alloy but surface treatments, mechanical processes, and heat treatments to further enhance its properties continue to be explored. Here we present our preliminary findings about a WE43WE43surface compositeSurface composite with oxide particles produced using friction stir processingFriction stir processing. Significant grain refinement, precipitate redistribution, and increase in microhardness by 25% were achieved in processed regions compared to base material. CorrosionCorrosion testing in 0.9% NaCl solution revealed that the FSP-treated material exhibited a 196% lower Icorr and a more stable open circuit potential (OCP) than cast WE43WE43, suggesting superior corrosion resistanceCorrosion resistance. While the findings promise suitability of the processed alloy for a more intensive range of operating conditions than the cast alloy, further work to study the effect of the size, volume, and composition of the oxide reinforcements needs to be carried out. © The minerals, metals & materials Society 2025.

关键词： Grain refinement

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Quantification of grain boundary effects on the geometrically necessary dislocation density evolution and strain hardening of polycrystalline mg-4Al using in situ tensile testing in scanning electron microscope and HR-EBSD

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Journal of magnesium and Alloys 2024年第5期12卷 1815-1829页

作者： Eunji Song mohsen Taheri Andani Amit misra Department of Materials Science and Engineering University of MichiganAnn ArborMI 48109USA Department of Mechanical Engineering University of MichiganAnn ArborMI 48109USA Department of Mechanical Engineering Texas A&M UniversityCollege StationTX 77843USA

In situ tensile testing in a scanning electron microscope(SEm)in conjunction with high-resolution electron backscatter diffraction(HR-EBSD)under load was used to characterize the evolution of geometrically necessary dislocation(GND)densities at individual grain boundaries as a function of applied strain in a polycrystalline mg-4Al *** increase in GND density was investigated at plastic strains of 0%,0.6%,2.2%,3.3% from the area including 76 grains and correlated with(i)geometric compatibility between slip systems across grain boundaries,and(ii)plastic *** develop expressions for the grain boundary GND density evolution as a function of plastic strain and plastic incompatibility,from which uniaxial tensile stress-strain response of polycrystalline mg-4Al are computed and compared with experimental *** findings in this study contribute to understanding the mechanisms governing the strain hardening response of single-phase polycrystalline alloys and more reliable prediction of mechanical behaviors in diverse microstructures.

关键词： mg-Al alloys Grain boundaries Geometrically necessary dislocations Strain gradient plasticity HR-EBSD

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