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| 1 | Screw dislocation structure and mobility in body centered cubic Fe predicted by a Gaussian Approximation Potential显示文摘The plastic flow behavior of bcc transition metals up to moderate temperatures is dominated by the thermally activated glide of screw dislocations,which in turn is determined by the atomic-scale screw dislocation core structure and the associated kink-pair nucleation mechanism for glide.Modeling complex plasticity phenomena requires the simulation of many atoms and interacting dislocations and defects.These sizes are beyond the scope of first-principles methods and thus require empirical interatomic potentials.Especially for the technological important case of bcc Fe,existing empirical interatomic potentials yield spurious behavior.Here,the structure and motion of the screw dislocations in Fe are studied using a new Gaussian Approximation Potential(GAP)for bcc Fe,which has been shown to reproduce the potential energy surface predicted by density-functional theory(DFT)and many associated properties.The Fe GAP predicts a compact,non-degenerate core structure,a single-hump Peierls potential,and glide on{110},consistent with DFT results.The thermally activated motion at finite temperatures occurs by the expected kink-pair nucleation and propagation mechanism.The stress-dependent enthalpy barrier for screw motion,computed using the nudgedelastic-band method,follows closely a form predicted by standard theories with a zero-stress barrier of~1 eV,close to the experimental value of 0.84 eV,and a Peierls stress of~2 GPa consistent with DFT predictions of the Peierls potential. | Francesco Maresca Daniele Dragoni Gábor Csányi Nicola Marzari William A.Curtin | 2018 | npj Computational Materials2018，，1： | 5 |
| 2 | Efficacy of cortico- steroids in community - acquired pneumonia: a randomized doub- le- blinded clinical trial 显示文摘 | Snijders D Daniels JM de Graaff CS | 2010 | Am J Respir Crit Care Med2010，181，9： | 1 |
| 3 | Antibiotics in addition to sys-temic corticosteroids for acute exacerbations of chronic obstructive pulmo-nary disease显示文摘 | Daniels JM Snijders D de Graaff CS | 2010 | Am J Respir Crit Care Med2010，181，： | 1 |
| 4 | Management of bilateral choanal atresia in the neonate:an institutional review显示文摘 | Gujrathi CS Daniel SJ James AL | 2004 | Int J Pediatr Otorhinolaryngol2004，68，4： | 1 |
| 5 | Efficacy of corticosteroids in community-acquired pneumonia: a randomized double-blinded clinical trial显示文摘 | Snijders D Daniels JM de Graaff CS | 2010 | Am J Respir Crit Care Med2010，181，9： | 1 |
| 6 | Considerations in the management of transposed teeth显示文摘 | Daniel CS Kharbanda OP Derendeliler M | 2004 | Aust Orthod J2004，20，： | 1 |
| 7 | Structural and signaling re- quirements of the human melanocortin 4receptor for MAP kinase activa- tion显示文摘 | Patten CS Daniels D Suzuki A | 2007 | Regul Pept2007，142，3： | 1 |
| 8 | Efficacy of cortico- steroids in community-acquired pneumonia: a randomized double- blinded clinical trial显示文摘 | Snijdem D Daniels JM de Graaff CS | 2010 | Am J Respir Crit Care Med2010，181，9： | 1 |
| 9 | Characterization ofbreast lesion morphology with delayed 3DSSMT:an adjunt to dynamic breast MRI显示文摘 | Leong CS Daniel BL Herfkens RJ | 2000 | J Magn Resoun Imaging2000，1192，： | 1 |
| 10 | Efficacy of corticoste- roids in communityacquired pneumonia: a randomized double-blin- ded clinical trial 显示文摘 | Snijders D Daniels JM de Graaff CS | 2010 | Am J Respir Crit Care Med2010，181，9： | 1 |
| 11 | Efficacy of corticosteroids in community-acquired pneumonia: a randomized double-blinded clinical triM显示文摘 | Snijders D Daniels JM de Graaff CS | 2010 | Am J Respir Crit Care Med2010，181，9： | 1 |
| 12 | Characterization of breast lesion morphology with delayed 3DSSMT: an adjunct to dynamic breast MRI显示文摘 | Leong CS Daniel BL Henfkens Robert J | 2000 | J Magn Reson Imagin2000，11，1： | 1 |
| 13 | Cutting edge:in situ tetramer staining of antigen-specific T cells in tissues显示文摘 | Skinner PJ Daniels MA Schmidt CS | 2000 | J Immunol2000，165，2： | 1 |
| 14 | Efficacy of corticosteroids incommunity-acquired pneumonia:a randomized double-blinded clinicaltrial显示文摘 | Snijders D Daniels JM de Graaff CS | 2010 | Am J Respir Crit Care Med2010，181，： | 1 |
| 15 | A C1M T cell gene signature for early rheumatoid arthritis implicates interleukin 6-mediated STAT3 signalling, particularly anti-citrullinated peptide antibody- negative disease 显示文摘 | Arthur GP Daniel CS Sarah R | 2012 | Basic amt translational research2012，71，8： | 1 |
| 16 | Characterization of breast lesion morphology with delayed 3D SSMT:an adjunct to dynamic breast MRI显示文摘 | Leong CS Daniel BL Herfkens RJ | 2000 | J Magn Reson Imaging2000，11，2： | 1 |
| 17 | Antibiotics in addi- tion to systemic corticosteruids for acute exacerbations of chronic obstructive pulmonary disease显示文摘 | Daniels JM Snijders D de Graaff CS | 2010 | Am J Respir Cfit Care Med2010，181，： | 1 |
| 18 | Efficacy of corticosteroids in community-acquired pneumonia : arandomized double-blinded clinical trial显示文摘 | Snijders D Daniels JM de Graaff CS | 2010 | Am J Respir Crit Care Med2010，181，9： | 1 |
| 19 | Efficacy ofcorticosteroids in community- acquired pneumonia: a randomizeddouble-blinded clinical trial显示文摘 | Snijders D Daniels JM de Graaff CS | 2010 | Am J Respir Crit Care Med2010，181，9： | 1 |
| 20 | Antibiotics in additionto systemic corticosteroids for acute exacerbations of chronicobstructive pulmonary disease显示文摘 | Daniels JM Snijders D de Graaff CS | 2010 | Am J Respir Crit Care Med2010，181，2： | 1 |
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