Structural and Mechanical Properties of RT2Zn20 and RFe2-xCoxZn20(R=Y, Sm; T=Fe, Ru, Os, Co, Rh and Ir)

Yi Chen; Jiang Shen

doi:10.4028/www.scientific.net/MSF.689.204

Paper Titles

Numerical Simulation of 300mm CZ Silicon Crystal Growth with Axial Magnetic Fields
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Phase-Field Simulation of δ-Ni₂Si Precipitation in Cu-Ni-Si Alloys
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Shrinkage Porosity Simulation of Spheroidal Graphite Iron Castings Based on Macro-Micro Models
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Simulation of Melting Infiltration Process of Phase Change Material in Fiber Porous Ceramic
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Structural and Mechanical Properties of RT₂Zn₂₀ and RFe_2-xCo_xZn₂₀(R=Y, Sm; T=Fe, Ru, Os, Co, Rh and Ir)
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Study on the Process Optimization of Synthesizing Co₃O₄ Nanoparticles by Homogeneous Precipitation Based on Support Vector Regression
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Surface Structure and Electronic Property of Sulfur Passivation of InAs(001) Surface: A First-Principles Study
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The Simulation of Stress-Induced Phase Transition of L1₀ Re-Precipitation Based on Microscopic Phase-Field Model
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Occupation and Magnetic Property of Cr Additive in L1₀ FePt: First-Principle Study
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Structural and Mechanical Properties of RT₂Zn₂₀ and RFe_2-xCo_xZn₂₀(R=Y, Sm; T=Fe, Ru, Os, Co, Rh and Ir)

Abstract:

The phase stability, crystal structure and mechanical properties of YT₂Zn₂₀ and SmT₂Zn₂₀(T=Fe, Ru, Os, Co, Rh and Ir) compounds have been investigated by using interatomic potentials based on the lattice inversion technique. The calculated lattice constants are in good agreement with the experimental data. The lattice constants increase and Bulk modulus decrease as the transition metal T varies from 3d to 5d. The Y-based compounds with lower energies are more stable than the Sm analogs. Also, the Bulk modulus of YT₂Zn₂₀ series are larger than SmT₂Zn₂₀ series. Moreover, the mechanical properties of the quaternary compounds YFe_2-xCo_xZn₂₀ and SmFe_2-xCo_xZn₂₀, such as the elastic constants and bulk modulus, have been calculated in this work_. The substitution of Co atoms would decrease the cohesive energies and increase the bulk modulus of materials.