A high-throughput computation framework for generalized stacking fault energies of pure metals
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Cheng Zhuang | Hong Zhu | Peng Tu | Yonghao Zheng | Xiaoqin Zeng | Hong Zhu | Xiaoqin Zeng | Y. Zheng | Peng Tu | Cheng Zhuang
[1] Xiaozhi Wu,et al. Ab initio calculations of generalized-stacking-fault energy surfaces and surface energies for FCC metals , 2010 .
[2] H. Sehitoglu,et al. Effect of nitrogen on generalized stacking fault energy and stacking fault widths in high nitrogen steels , 2006 .
[3] Feliu Maseras,et al. Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform , 2015, J. Chem. Inf. Model..
[4] F. Willaime,et al. Generalized stacking-faults and screw-dislocation core-structure in bcc iron: A comparison between ab initio calculations and empirical potentials , 2010 .
[5] Matthew Horton,et al. Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows , 2017 .
[6] Anubhav Jain,et al. Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis , 2012 .
[7] F. Nabarro. Dislocations in a simple cubic lattice , 1947 .
[8] A. Wilkinson,et al. Prismatic, basal, and slip strengths of commercially pure Zr by micro-cantilever tests , 2015 .
[9] R. Ramprasad,et al. First-principles density functional theory study of generalized stacking faults in TiN and MgO , 2014 .
[10] Kristin A. Persson,et al. Surface energies of elemental crystals , 2016, Scientific Data.
[11] Kresse,et al. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.
[12] Wei Chen,et al. FireWorks: a dynamic workflow system designed for high‐throughput applications , 2015, Concurr. Comput. Pract. Exp..
[13] G. Henkelman,et al. A climbing image nudged elastic band method for finding saddle points and minimum energy paths , 2000 .
[14] S. Zaefferer,et al. On the role of non-basal deformation mechanisms for the ductility of Mg and Mg–Y alloys , 2011 .
[15] M. Duesbery. The influence of core structure on dislocation mobility , 1969 .
[16] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[17] Ilgyou Shin,et al. Orbital-free density functional theory simulations of dislocations in magnesium , 2011 .
[18] Binglun Yin,et al. Comprehensive first-principles study of stable stacking faults in hcp metals , 2017 .
[19] M. Mehl,et al. Tight-binding study of stacking fault energies and the Rice criterion of ductility in the fcc metals , 2000 .
[20] S. Curtarolo,et al. AFLOW: An automatic framework for high-throughput materials discovery , 2012, 1308.5715.
[21] Hong Zhu,et al. Basal-plane stacking-fault energies of Mg alloys: A first-principles study of metallic alloying effects , 2018, Journal of Materials Science & Technology.
[22] Geoffrey Ingram Taylor,et al. The Mechanism of Plastic Deformation of Crystals. Part II. Comparison with Observations , 1934 .
[23] H. Van Swygenhoven,et al. Stacking fault energies and slip in nanocrystalline metals , 2004, Nature materials.
[24] Xiaozhi Wu,et al. Edge dislocation core structures in FCC metals determined from ab initio calculations combined with the improved Peierls–Nabarro equation , 2011, 1103.0148.
[25] Gerbrand Ceder,et al. Efficient creation and convergence of surface slabs , 2013 .
[26] David Holec,et al. Impact of Alloying on Stacking Fault Energies in γ-TiAl , 2017 .
[27] Anubhav Jain,et al. The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles , 2015 .
[28] Kurt Stokbro,et al. Improved initial guess for minimum energy path calculations. , 2014, The Journal of chemical physics.
[29] D. Raabe,et al. Ab initio and atomistic study of generalized stacking fault energies in Mg and Mg–Y alloys , 2013 .
[30] R. Peierls. The size of a dislocation , 1940 .
[31] E. Clouet. Screw dislocation in zirconium: an ab initio study , 2012, 1210.1082.
[32] Shyue Ping Ong,et al. Data-Driven First-Principles Methods for the Study and Design of Alkali Superionic Conductors , 2017 .
[33] G. Kresse,et al. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .
[34] M. Ghazisaeidi,et al. Core structure of a screw dislocation in Ti from density functional theory and classical potentials , 2012 .
[35] Blöchl,et al. Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.
[36] G. Taylor. The Mechanism of Plastic Deformation of Crystals. Part I. Theoretical , 1934 .
[37] K. Jacobsen,et al. Density functional theory studies of screw dislocation core structures in bcc metals , 2003 .
[38] Karsten W. Jacobsen,et al. An object-oriented scripting interface to a legacy electronic structure code , 2002, Comput. Sci. Eng..
[39] Muratahan Aykol,et al. Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) , 2013 .
[40] M. Philippe,et al. Classification of the critical resolved shear stress in the hexagonal-close-packed materials by atomic simulation: Application to α-zirconium and α-titanium , 2011 .
[41] J. Hafner,et al. Shear deformation, ideal strength, and stacking fault formation of fcc metals: A density-functional study of Al and Cu , 2009 .
[42] V. Vítek. Structure of dislocation cores in metallic materials and its impact on their plastic behaviour , 1992 .
[43] Boris Kozinsky,et al. AiiDA: Automated Interactive Infrastructure and Database for Computational Science , 2015, ArXiv.
[44] Huajian Gao,et al. Generalized stacking fault energies for embedded atom FCC metals , 2000 .
[45] Chong-yu Wang,et al. Generalized-stacking-fault energy and dislocation properties in bcc Fe: A first-principles study , 2004 .
[46] Kristin A. Persson,et al. Commentary: The Materials Project: A materials genome approach to accelerating materials innovation , 2013 .
[47] James R. Rice,et al. Dislocation Nucleation from a Crack Tip" an Analysis Based on the Peierls Concept , 1991 .
[48] V. Vítek,et al. Intrinsic stacking faults in body-centred cubic crystals , 1968 .
[49] Jicheng Gong,et al. Anisotropy in the plastic flow properties of single-crystal α titanium determined from micro-cantilever beams , 2009 .
[50] Binglun Yin,et al. Energetics of dislocation transformations in hcp metals , 2016 .
[51] Lin H. Yang,et al. Chapter 92 Dislocations and Plasticity in bcc Transition Metals at High Pressure , 2009 .
[52] Henry Wu,et al. The MAterials Simulation Toolkit (MAST) for atomistic modeling of defects and diffusion , 2017 .
[53] K. Kurzydłowski,et al. Plasticity of hexagonal systems: Split slip modes and inverse Peierls relation in α-Ti , 2014 .