The structure-property relationship,one of the central themes in materials science,is far from being well understood for metallic glasses(MGs)due to the great complexity of their amorphous structures.Based on the anal...The structure-property relationship,one of the central themes in materials science,is far from being well understood for metallic glasses(MGs)due to the great complexity of their amorphous structures.Based on the analysis of published experimental data for 165 MGs from more than 15 different alloy systems,the present study reveals a universal dependence of mechanical properties(Young’s moduli,shear moduli and yield strength)on simple structural parameters(the inter-atomic distance and/or valence electron density)originating from the interatomic potential and Fermi sphere-Brillouin zone interaction.This work establishes a structure-property relationship for metallic glasses and provides insights into the fundamentals of the mechanical properties of disordered systems.展开更多
In material modeling,the calculation speed using the empirical potentials is fast compared to the first principle calculations,but the results are not as accurate as of the first principle calculations.First principle...In material modeling,the calculation speed using the empirical potentials is fast compared to the first principle calculations,but the results are not as accurate as of the first principle calculations.First principle calculations are accurate but slow and very expensive to calculate.In this work,first,the H-H binding energy and H2-H2 interaction energy are calculated using the first principle calculations which can be applied to the Tersoff empirical potential.Second,the H-H parameters are estimated.After fitting H-H parameters,the mechanical properties are obtained.Finally,to integrate both the low-fidelity empirical potential data and the data from the high-fidelity firstprinciple calculations,the multi-fidelity Gaussian process regression is employed to predict the HH binding energy and the H2-H2 interaction energy.Numerical results demonstrate the accuracy of the developed empirical potentials.展开更多
Chronologically well-constrained loess-palaeosols(recorded glacial and inter-glacial climate) revealed pedogenesis induced ionic substitutions,caused end-member compositional deviations in illite and chlorite,linked t...Chronologically well-constrained loess-palaeosols(recorded glacial and inter-glacial climate) revealed pedogenesis induced ionic substitutions,caused end-member compositional deviations in illite and chlorite,linked to widespread climatic changes occurred during Late Pleistocene.Further,micro-level climatic resolution is yet to be resolved.Thus,layer-wise X-ray diffraction analyses of clay separates,followed by Rietveld refinement revealed varied cell parameters and interatomic distances.Obtained values for detrital and pedogenic illite and chlorite when plotted against stratigraphic succession show notable changes in the crystallographic axes.The illite lattices associated with inadequately pedogenized palaeosols have been altered into illite/smectite mixed layers,but,the chlorite lattices represent expansion of a-,b-and contraction of c-axes with much greater amount of distortions,suggestive of warm-humid and acidic environment.The detrital 48,44 and 83,74 bonded illite and chlorite with2 sub-types each,when pedogenized retained 48,44 and 34;and 83 and 74 bonds(in their neo-formed 3 and 2 sub-types),respectively.The Al-O bond shows expansion,but,unchanged Si-O and decreased Si-K and K-O bonds show loss of Al and retention of Si and K ions in the illite lattices.The illite with 32 atoms and 48 bonds represent contraction of K-O,Si-K,Al-O and Si-O bonds caused bond reinforcement;however,loss of Al3+reflects all-out illite alteration.Owing to Al-O and K-O bond expansion,major K+ and Al3+ ionic loss occurred during the LGM,however,further ionic loss depends upon the magnitude of the loess-palaeosol weathering that they have suffered.The clilate sensitive Fe,Mg and Al ionic losses for Fe-O,Mg-O and Al11-O9 bond length expansions were recognized in the chlorite lattices.Such ionic losses are common,but,complete distortion is attributed to Al,Si,Fe and Mg ionic losses,followed by weakening of Al-O,Si-O,Fe-O and Mg-O bonds.Though,Si-O4 and Fe1-O4 bonds,and Si and Fe1 st ions remain intact.Thus,three major glacial episodes of ~5 ka each occurred under alkaline environment,but,intervened by two successive cycles of 55 ka each,encompassing three alternate warm and cold climatic sub-cycles of 12-15 ka.But,the coldness increases with each warm-cold sub-cycle that attained the glacial maxima.Further,these events correlate well with the deep-sea records of the North Atlantic(MIS-1 to MIS-5 e) and CLP loess-palaeosols(~127 ka).展开更多
基金This work was supported financially by the National Natural Science Foundation of China(Nos.51871237 and 51631003)the Xuzhou Key Research&Development Program(No.KC17015)provided through the European Research Council under the Advanced Grant“INTELHYB–Next Generation of Complex Metallic Materials in Intelligent Hybrid Structures”(No.ERC-2013-ADG-340025)。
文摘The structure-property relationship,one of the central themes in materials science,is far from being well understood for metallic glasses(MGs)due to the great complexity of their amorphous structures.Based on the analysis of published experimental data for 165 MGs from more than 15 different alloy systems,the present study reveals a universal dependence of mechanical properties(Young’s moduli,shear moduli and yield strength)on simple structural parameters(the inter-atomic distance and/or valence electron density)originating from the interatomic potential and Fermi sphere-Brillouin zone interaction.This work establishes a structure-property relationship for metallic glasses and provides insights into the fundamentals of the mechanical properties of disordered systems.
基金We gratefully acknowledge the support from the National Science Foundation of USA(Grants DMS-1555072 and DMS-1736364).
文摘In material modeling,the calculation speed using the empirical potentials is fast compared to the first principle calculations,but the results are not as accurate as of the first principle calculations.First principle calculations are accurate but slow and very expensive to calculate.In this work,first,the H-H binding energy and H2-H2 interaction energy are calculated using the first principle calculations which can be applied to the Tersoff empirical potential.Second,the H-H parameters are estimated.After fitting H-H parameters,the mechanical properties are obtained.Finally,to integrate both the low-fidelity empirical potential data and the data from the high-fidelity firstprinciple calculations,the multi-fidelity Gaussian process regression is employed to predict the HH binding energy and the H2-H2 interaction energy.Numerical results demonstrate the accuracy of the developed empirical potentials.
基金We acknowledge the Project Grant(IUAC-AUC No.60323)in the form of Fellowship(to Meenakshi)provided by the Inter University Accelerator Centre(IUAC),New Delhi.Mr.Vijay Rajpal,Department of Geology,University of Delhi is acknowledged for the XRD analysis.
文摘Chronologically well-constrained loess-palaeosols(recorded glacial and inter-glacial climate) revealed pedogenesis induced ionic substitutions,caused end-member compositional deviations in illite and chlorite,linked to widespread climatic changes occurred during Late Pleistocene.Further,micro-level climatic resolution is yet to be resolved.Thus,layer-wise X-ray diffraction analyses of clay separates,followed by Rietveld refinement revealed varied cell parameters and interatomic distances.Obtained values for detrital and pedogenic illite and chlorite when plotted against stratigraphic succession show notable changes in the crystallographic axes.The illite lattices associated with inadequately pedogenized palaeosols have been altered into illite/smectite mixed layers,but,the chlorite lattices represent expansion of a-,b-and contraction of c-axes with much greater amount of distortions,suggestive of warm-humid and acidic environment.The detrital 48,44 and 83,74 bonded illite and chlorite with2 sub-types each,when pedogenized retained 48,44 and 34;and 83 and 74 bonds(in their neo-formed 3 and 2 sub-types),respectively.The Al-O bond shows expansion,but,unchanged Si-O and decreased Si-K and K-O bonds show loss of Al and retention of Si and K ions in the illite lattices.The illite with 32 atoms and 48 bonds represent contraction of K-O,Si-K,Al-O and Si-O bonds caused bond reinforcement;however,loss of Al3+reflects all-out illite alteration.Owing to Al-O and K-O bond expansion,major K+ and Al3+ ionic loss occurred during the LGM,however,further ionic loss depends upon the magnitude of the loess-palaeosol weathering that they have suffered.The clilate sensitive Fe,Mg and Al ionic losses for Fe-O,Mg-O and Al11-O9 bond length expansions were recognized in the chlorite lattices.Such ionic losses are common,but,complete distortion is attributed to Al,Si,Fe and Mg ionic losses,followed by weakening of Al-O,Si-O,Fe-O and Mg-O bonds.Though,Si-O4 and Fe1-O4 bonds,and Si and Fe1 st ions remain intact.Thus,three major glacial episodes of ~5 ka each occurred under alkaline environment,but,intervened by two successive cycles of 55 ka each,encompassing three alternate warm and cold climatic sub-cycles of 12-15 ka.But,the coldness increases with each warm-cold sub-cycle that attained the glacial maxima.Further,these events correlate well with the deep-sea records of the North Atlantic(MIS-1 to MIS-5 e) and CLP loess-palaeosols(~127 ka).
