Theoretical Study of Inter-Planer Ordering of Mg-Based LPSO Structures

Daisuke Matsunaka; Yoji Shibutani

doi:10.4028/www.scientific.net/SSP.258.41

Paper Titles

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Non-Schmid Phenomena in HCP Materials
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A First-Principles Study of Phase Transition of Octahydro-1,3,5,7-Tetranitro-1,3,5,7-Tetrazocine (HMX) under Static Compression
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Different Ab Initio Approaches for Doping Descriptions: Tetragonal Deformation of Ni-Mn-Ga Alloys
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Theoretical Study of Inter-Planer Ordering of Mg-Based LPSO Structures
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Sample Geometry and the Brittle-Ductile Behavior of Edge Cracks in 3D Atomistic Simulations by Molecular Dynamics
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Damage Progression and Fragmentation in Atomistic, Single Crystal Copper at High Strain Rates
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Tensile Behavior of Single-Crystal Nanosized Copper Beams with Voids
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Theoretical Study of Inter-Planer Ordering of Mg-Based LPSO Structures

Abstract:

To study the physical origin of the periodic arrangement of the quadrople solute-enriched layers in Mg-based LPSO structures, we carry out first-principles calculations of the formation energy of the L1₂ cluster and investigate effects of phonon on the inter-planer ordering of the solute-enriched layers using the 1-dimensional chain model with mass change. The formation energy of the L1₂ cluster increases as the period of the LPSO structure decreases. Thus, it is found that the electron-mediated interaction is short-range repulsive. On the other hand, in the case of considerably heavy mass change, the ordering of the mass changes is stabilized by phonons and the energy gain increases with the concentration of the mass changes, i.e., the short LPSO period is favorable. A promising mechanism of the inter-planer ordering of the LPSO structures is the phonon-mediated interaction of the quadrople layers where heavy solute atoms are enriched as the L1₂ clusters at SFs.