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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 | 学习英语不应忘了母语显示文摘内地中国人的英文已经有了长足进步,但是却随之产生了一种非常错误的观念,那就是对自己的母语不敬。 | Cecilie Gamst Berg Jackie | 2005 | 云南教育(视界)2005，0，4X： | 2 |
| 3 | Development of cortical and subcortical brain structures in childhood and adolescence: a structural MRI study显示文摘 | Sowell ER Tmuner DA Gamst A | 2002 | Dev Med Child Neurol2002，44，1： | 1 |
| 4 | Evaluation of the coronary sinus on chest computed tomography in patients with and without pulmonary artery hypertension 显示文摘 | Isaacs D Hazany S Gamst A | 2009 | J Comput Assist Tomogr2009，33，4： | 1 |
| 5 | Association of the metabolic syndrome with history of myocardial infarction and stroke in the third National Health and Nutrition Examination Survey显示文摘 | Ninomiya JK L' Italien G Criqui MH Whyte JL Gamst A Chen RS | 2004 | Circulation2004，109，： | 1 |
| 6 | Depression, visual acuity, comorbidity, and disability associated with age-related macular degeneration 显示文摘 | BRODY BL GAMST AC WILLIAMS RA | 2001 | Ophthalmology2001，108，10： | 1 |
| 7 | Predicting the gas diffusion coefficient in repacked soil: Water-induced linear reduction model显示文摘 | Moldrup P Olesen T Gamst J | 2000 | Soil Science Society of America Journal2000，64，5： | 1 |
| 8 | Association of the Metabolic Syndrome With History of Myocardial Infarction and Stroke in the Third National Health and Nutrition Examination Survey显示文摘 | John K. Ninomiya Gilbert L’Italien Michael H. Criqui Joanna L. Whyte Anthony Gamst Roland S. Chen | 2004 | Circulation: Journal of the American Heart Association2004，，1： | 1 |
| 9 | The impact of patient and tumour baseline characteristics on the overall survival of patients with advanced hepatocellular carcinoma treated with sorafenib显示文摘 | Marcus A. W?rns Sandra Koch Ina M. Niederle Jens U. Marquardt Marc Nguyen-Tat Thomas Gamst?tter Marcus Schuchmann Henning Schulze-Bergkamen Peter R. Galle Arndt Weinmann | 2012 | Digestive and Liver Disease2012，，： | 1 |
| 10 | Intratympanic gentamicin therapy for Meniere's disease:a meta-analysis显示文摘 | Chia SH Gamst AC Anderson JP | 2004 | Otol Neurotol2004，25，4： | 1 |
| 11 | Volumetric MRI vs clinical predictors of Alzheimer disease in mild cognitive impairment显示文摘 | A S. Fleisher S Sun C Taylor C P. Ward A C. Gamst R C. Petersen C R. Jack P S. Aisen L J. Thal | 2008 | Neurology2008，，3： | 1 |
| 12 | Region and Tissue Difference of Metabolites in Normally Aged Brain Using 1H Magnetic Resonance Spectroscopic Imaging显示文摘 | SCHUFF N EZEKIEL F GAMST A | 2001 | Magn Reson Med(S0740-3194)2001，45，： | 1 |
| 13 | Bioavailability of naproxen sodium suppositories 显示文摘 | Gamst ON Vesje A K Aarbakke J | 1984 | Int J Clin Pharmacol Ther Toxicol1984，22，2： | 1 |
| 14 | Predicting the gas diffusion coefficient in repacked soil: Water-:induced linear reduction model 显示文摘 | Moldrup P Olesen T Gamst J | 2000 | Soil Science Society of America Journal2000，64，： | 1 |
| 15 | Pooled nucleic acid testing to identify antiretro- viral treatment failure during HIV infection 显示文摘 | May S Gamst A Haubrich R Benson C Smith D | 2010 | Journal of acquired immune deficiency syndromes2010，53，2： | 1 |
| 16 | Performing Data Analysis Using IBM SPSS显示文摘 | Meyers L S Gamst G C Guarino A J | 2014 | Wiley & Sons2014，，： | 1 |
| 17 | Diffusion of sorbing organic chemicals in the liquid and gaseous phases of repackedsoil 显示文摘 | Olesen T Gamst J Moldrup P | 2001 | Soft Science Society of America Journal2001，65，6： | 1 |
| 18 | Depression, visual acuity, comorbidity, and disability associated with age - related macular degeneration 显示文摘 | Brody B L Gamst A C Williams R A | 2001 | Ophthalmology2001，108，10： | 1 |
| 19 | Homogeneous distribution of frequencies in a regular hexagonal cell system显示文摘 | GAMST A | 1982 | IEEE Transactions on Vehicle Technology1982，31，5： | 1 |
| 20 | Predicting the gas diffusion coefficient in repacked soil: water-induced linear reduction model显示文摘 | Moldrup P Olesen T Gamst J | 2000 | Soil Science Society of America Journal2000，64，5： | 1 |
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