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| 1 | Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning显示文摘We present a combination of machine learning and high throughput calculations to predict the points defects behavior in binary intermetallic(A–B)compounds,using as an example systems with the cubic B2 crystal structure(with equiatomic AB stoichiometry).To the best of our knowledge,this work is the first application of machine learning-models for point defect properties.High throughput first principles density functional calculations have been employed to compute intrinsic point defect energies in 100 B2 intermetallic compounds.The systems are classified into two groups:(i)those for which the intrinsic defects are antisites for both A and B rich compositions,and(ii)those for which vacancies are the dominant defect for either or both composition ranges.The data was analyzed by machine learning-techniques using decision tree,and full and reduced multiple additive regression tree(MART)models.Among these three schemes,a reduced MART(r-MART)model using six descriptors(formation energy,minimum and difference of electron densities at the Wigner–Seitz cell boundary,atomic radius difference,maximal atomic number and maximal electronegativity)presents the highest fit(98%)and predictive(75%)accuracy.This model is used to predict the defect behavior of other B2 compounds,and it is found that 45%of the compounds considered feature vacancies as dominant defects for either A or B rich compositions(or both).The ability to predict dominant defect types is important for the modeling of thermodynamic and kinetic properties of intermetallic compounds,and the present results illustrate how this information can be derived using modern tools combining high throughput calculations and data analytics. | Bharat Medasani Anthony Gamst Hong Ding Wei Chen Kristin A Persson Mark Asta Andrew Canning Maciej Haranczyk | 2016 | npj Computational Materials2016，，1： | 6 |
| 2 | Effects of chronic administration of PPAR gamma ligand rosiglitazone in Cushing's disease显示文摘 | Ambrosi BM Dall A Asta C | 2004 | Eur J Endocrinol2004，151，2： | 1 |
| 3 | Agreement dynamics on small-world networks显示文摘 | Dall'Asta L Baronchelli A Barrat A | 2006 | Europhys Lett2006，73，6： | 1 |
| 4 | Slip locking in finite elements for composite beams with deformable shear connection显示文摘 | Dall'Asta A Alessandro Zona | 2004 | Finite Elenents is Analysis and Design2004，40，4： | 1 |
| 5 | In vitro and in vivo photosensitization by protoporphyrins possessing different lipophilicities and vertical localization in the membrane显示文摘 | Irena B Svetlana A Asta J | 2006 | Photochem Photobiol2006，82，5： | 1 |
| 6 | First-principlescalculations of properties of bcc,fcc and hcp solid solutions in AlTM(TMTi,Zr,Hf)systems:A comparison between cluster expansion and supercell methods显示文摘 | Ghosh G Van de Walle A Asta M | 2008 | Acta Materialia2008，56，13： | 1 |
| 7 | Non-equilibrium dynamics of language games on complex networks显示文摘 | Dall'Asta L Baronchelli A Barrat A | 2006 | Phys Rev E2006，74，03： | 1 |
| 8 | Solidification Microstructures and Solid-State Parallels: Recent Developments, Future Directions显示文摘 | Asta M Beckermann C Karma A | 2009 | Acta Materialia2009，57，： | 1 |
| 9 | First-Prlnciples Theory of Ionic Diffusion with Nondilute Carriers显示文摘 | Van der Ven A Ceder G Asta M | 2001 | Physical Review B2001，，18： | 1 |
| 10 | Nonlinear behavior of externally prestressed composite beam 显示文摘 | Dall Asta A Dezi L | 1998 | Journal of Structural Engineering1998，，5： | 1 |
| 11 | K-core decomposition of Intemet graphs: hierarchies, self-similarity and measurement biases 显示文摘 | Alvarez-Hamelin J I Dall'Asta L Barrat A | 2008 | Networks and Heterogeneous Media2008，3，2： | 1 |
| 12 | The alloy theoretic automated toolkit:Auser guide显示文摘 | Van de Walle A Asta M Ceder G | 2002 | CALPHAD2002，26，4： | 1 |
| 13 | What is the real size of a sampled network? The case of the Internet显示文摘 | Barrat A Dall'Asta L | 2007 | Physical Review E2007，75，05： | 1 |
| 14 | Is 1-hydroxypyrene a reliable bioindicator of measured dietary polycyclic aromatic hydrocarbon under normal conditions?显示文摘 | Claude Viau A??ssata Diakité Asta Ruzgyté Beatriz Tuchweber Christina Blais Michèle Bouchard Adolf Vyskocil | 2002 | Journal of Chromatography B2002，，1： | 1 |
| 15 | Reversed-phase liquid chromatographic method for the determination of ochratoxin A in wine显示文摘 | Dall'Asta C Galaverna G Dossena A | 2004 | Journal of Chromatography A2004，1024，： | 1 |
| 16 | Prestress force effect on vibration frequency of concrete bridges discussion 显示文摘 | Dall Asta A Dezi L | 1996 | Journal of Structural Engineering1996，124，4： | 1 |
| 17 | Surface energe-tics and structure of the Ge wetting layer on Si(100)显示文摘 | BECK M J van de WALLE A ASTA M | 2004 | Physical Review:B2004，70，20： | 1 |
| 18 | Non-linear analysis of composite beams by a displacement approach 显示文摘 | DALL'ASTA A ZONA A | 2002 | Computers and Structures2002，80，27282930： | 1 |
| 19 | Three-field mixed formulation for the non-linear analysis of composite beams with deformable shear connection 显示文摘 | DALL'ASTA A ZONA A | 2004 | Finite Elements in Analysis and Design2004，40，4： | 1 |
| 20 | Nonlinear behavior of dynamic systems with high damping rubber devices显示文摘 | Dall\'Asta A Ragni L | 2008 | Engineering Structures2008，30，12： | 1 |
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