|
|
|
题名
|
作者
|
年代
|
出处
|
被引量
|
| 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 | 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 |
| 3 | 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 |
| 4 | 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 |
| 5 | 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 |
| 6 | 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 |
| 7 | 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 |
| 8 | 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 |
| 9 | Performing Data Analysis Using IBM SPSS显示文摘 | Meyers L S Gamst G C Guarino A J | 2014 | Wiley & Sons2014，，： | 1 |
| 10 | 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 |
| 11 | 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 |
| 12 | Depreesion,Visual Acuity,Comorbidity and disability associated with age-related macular degeneration显示文摘 | Barbara L Brody Anthony C Gamst Rebecca A Williams | 2001 | Ophthalmology2001，108，10： | 1 |
| 13 | Some lower bounds for a class of frequency assignment problems显示文摘 | Gamst A | 1986 | IEEE Transactions on Vehicular Technology1986，35，1： | 1 |
| 14 | Size selection and release of juvenile monkfish Lophius vomerinus using rigid sorting grids显示文摘 | Maartens L Gamst K A Schneider P M | 2002 | Fisheries Research2002，57，1： | 1 |
| 15 | Intratympanic gentamicin therapy for Ménière′s disease:a mete-analysis显示文摘 | CHIA S H GAMST A C ANDERSON J P | 2004 | Otol Neurotol2004，25，4： | 1 |
| 16 | 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 |
| 17 | Intratympanie gentamicin therapy for Meniere's disease: a meta-analysis 显示文摘 | Chia S H Gamst A C Anderson J P | 2004 | Otol Neurotol2004，25，4： | 1 |
| 18 | Brain dysmor-phology in individuals with severe prenatal alcohol exposure显示文摘 | Archibald SL Fennema-Notestine C Gamst A | 2001 | Dev Med Child Neurol2001，43，7： | 1 |
您所在的机构暂未开通此部分的功能，请联系管理员