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Origin of shear induced‘catching bonds’on half Heusler thermoelectric compounds XFeSb(X=Nb,Ta)and SnNiY(Y=Ti,Zr,Hf)
《npj Computational Materials》2024年第1期2607-2614,共8页Haoqin Ma Xiege Huang Zhongtao Lu Xiaobin Feng Bo Duan Wenjuan Li Yinhan Liu Pengcheng Zhai Guodong Li Qingjie Zhang 
supported by the National Natural Science Foundation of China(Nos.92163212,92163215,92163119,and 52022074);Knowledge Innovation Program of Wuhan-Basic Research(2022010801010177).
Half Heusler materials exhibit excellent thermoelectric and mechanical properties,rendering them potential candidates for advanced thermoelectric devices.Currently,the developments on interrelated devices are impeded ...
关键词：DUCTILITY CUBIC RENDERING 
Chemical ordering and magnetism in facecentered cubic CrCoNi alloy
《npj Computational Materials》2024年第1期51-60,共10页Sheuly Ghosh Katharina Ueltzen Janine George Jörg Neugebauer Fritz Körmann 
The impact ofmagnetism on chemical ordering in face-centered cubic CrCoNi medium entropy alloy is studied by a combination of ab initio simulations,machine learning potentials,and Monte Carlo simulations.Large magneti...
关键词：ALLOY CoNi CUBIC 
An AI-driven microstructure optimization framework for elastic properties of titanium beyond cubic crystal systems
《npj Computational Materials》2023年第1期1217-1226,共10页Yuwei Mao Mahmudul Hasan Arindam Paul Vishu Gupta Kamal Choudhary Francesca Tavazza Wei-keng Liao Alok Choudhary Pinar Acar Ankit Agrawal 
This work was supported primarily by National Science Foundation(NSF)CMMI awards 2053929/2053840;Partial support from NIST award 70NANB19H005 and DOE awards DE-SC0019358,DE-SC0021399 is also acknowledged.
Materials design aims to identify the material features that provide optimal properties for various engineering applications,such as aerospace,automotive,and naval.One of the important but challenging problems for mat...
关键词：microstructure CUBIC CRYSTAL 
Automated classification of big X-ray diffraction data using deep learning models
《npj Computational Materials》2023年第1期169-180,共12页Jerardo E.Salgado Samuel Lerman Zhaotong Du Chenliang Xu Niaz Abdolrahim 
J.S.,S.L.,C.X.,and N.A.were supported by the National Nuclear Security Administration via grant NA0004078;C.X.and N.A.were also supported by the National Science Foundation via grant NSF 2202124;N.A.was also supported by the U.S.Department of Energy(DOE),Office of Science(SC),and Fusion Energy Sciences,under Award Number DE-SC0020340.
In current in situ X-ray diffraction(XRD)techniques,data generation surpasses human analytical capabilities,potentially leading to the loss of insights.Automated techniques require human intervention,and lack the perf...
关键词：AUTOMATE classify CUBIC 
Design of soft magnetic materials被引量：1
《npj Computational Materials》2022年第1期17-26,共10页Ananya Renuka Balakrishna Richard D.James 
The authors thank NSF(DMREF-1629026)and ONR(N00014-18-1-2766)for partial support of this work.
We present a strategy for the design of ferromagnetic materials with exceptionally low magnetic hysteresis,quantified by coercivity.In this strategy,we use a micromagnetic algorithm that we have developed in previous ...
关键词：MAGNETIC CUBIC exceptional 
High energy barriers for edge dislocation motion in body-centered cubic high entropy alloys被引量：2
《npj Computational Materials》2021年第1期1017-1025,共9页R.E.Kubilay A.Ghafarollahi F.Maresca W.A.Curtin 
This research was funded by the Swiss National Science Foundation through a grant for the project entitled‘Harnessing atomic-scale randomness:design and optimization of mechanical performance in High Entropy Alloys’,Project 200021_181987/1.
Recent theory proposes that edge dislocations in random body-centered cubic(BCC)high entropy alloys have high barriers for motion,conveying high strengths up to high temperatures.Here,the energy barriers for edge moti...
关键词：ALLOYS STRENGTH alloy 
Convolutional neural network-assisted recognition of nanoscale L1_(2) ordered structures in face-centred cubic alloys被引量：1
《npj Computational Materials》2021年第1期60-68,共9页Yue Li Xuyang Zhou Timoteo Colnaghi Ye Wei Andreas Marek Hongxiang Li Stefan Bauer Markus Rampp Leigh T.Stephenson 
Nanoscale L12-type ordered structures are widely used in face-centered cubic(FCC)alloys to exploit their hardening capacity and thereby improve mechanical properties.These fine-scale particles are typically fully cohe...
关键词：ALLOYS ORDERED CUBIC 
Predicting temperature-dependent ultimate strengths of body-centered-cubic(BCC)high-entropy alloys被引量：2
《npj Computational Materials》2021年第1期1384-1393,共10页B.Steingrimsson X.Fan X.Yang M.C.Gao Y.Zhang P.K.Liaw 
X.F.and P.K.L.very much appreciate the support of the U.S.Army Research Office Project(W911NF-13-1-0438 and W911NF-19-2-0049)with the program managers;Drs M.P.Bakas,S.N.Mathaudhu,and D.M.Stepp,as well as the support from the Bunch Fellowship.XF and PKL also would like to acknowledge funding from the State of Tennessee and Tennessee Higher Education Commission(THEC)through their support of the Center for Materials Processing(CMP).P.K.L.,furthermore,thanks the support from the National Science Foundation(DMR-1611180 and 1809640)with the program directors;Drs J.Yang,G.Shiflet,and D.Farkas.B.S.very much appreciates the support from the National Science Foundation(IIP-1447395 and IIP-1632408)with the program directors;Dr G.Larsen and R.Mehta,from the U.S.Air Force(FA864921P0754),with J.Evans as the program manager,and from the U.S.Navy(N6833521C0420),with Drs D.Shifler and J.Wolk as the program managers.M.C.G.acknowledges the support of the US Department of Energy’s Fossil Energy Crosscutting Technology Research Program.The authors also want to thank Dr.G.Tewksbury for bringing to their attention suspicious recordings of the US from the literature,which have prompted the data curation effort.
This paper presents a bilinear log model,for predicting temperature-dependent ultimate strength of high-entropy alloys(HEAs)based on 21 HEA compositions.We consider the break temperature,Tbreak,introduced in the model...
关键词：ALLOYS STRENGTH alloy 
Author Correction:High energy barriers for edge dislocation motion in body-centered cubic high entropy alloys被引量：1
《npj Computational Materials》2021年第1期1394-1394,共1页R.E.Kubilay A.Ghafarollahi F.Maresca W.A.Curtin 
The original version of this Article contained an error in the Acknowledgements:‘Project 200021_18198/1’should have read‘Project 200021_181987/1’.This has now been corrected in both the PDF and HTML versions of th...
关键词：alloys DISLOCATION CUBIC 
An automated predictor for identifying transition states in solids
《npj Computational Materials》2020年第1期1530-1539,共10页Ketao Yin Pengyue Gao Xuecheng Shao Bo Gao Hanyu Liu Jian Lv John S.Tse Yanchao Wang Yanming Ma 
This work was supported by the National Key Research and Development Program of China under Grant Nos.2016YFB0201201 and 2017YFB0701503;the National Natural Science Foundation of China(Grant Nos.11534003,11822404,11904148,and 11774127);Science Challenge Project No.TZ2016001.
The minimum energy path(MEP)and transition state are two key parameters in the investigation of the mechanisms of chemical reactions and structural phase transformations.However,determination of transition paths in so...
关键词：SOLIDS TRANSITION CUBIC 
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