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    Ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes 

    Fellinger, Michael R.; Trinkle, Dallas R.; Hector Jr., Louis G. (2016-04-20)
    Density functional theory calculates the effects of substitutional Al, B, Cu, Mn, Si solutes, and octahedral interstitial C and N solutes on the lattice parameter and elastic stiffness coefficients of bcc Fe at 0 K. We ...
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    Effect of solutes on the lattice parameters and elastic stiffness coefficients of body-centered tetragonal Fe 

    Fellinger, Michael R.; Hector, Louis G. Jr.; Trinkle, Dallas R. (2018-03-03)
    We compute changes in the lattice parameters and elastic stiffness coefficients Cij of body-centered tetragonal (bct) Fe due to Al, B, C, Cu, Mn, Si, and N solutes. Solute strain misfit tensors determine changes in the ...

    Geometries of edge and mixed dislocations in bcc Fe from first principles calculations 

    Fellinger, Michael R.; Tan, Anne Marie Z.; Hector Jr., Louis G.; Trinkle, Dallas R.
    We use density functional theory (DFT) to compute the core structures of a_0[100](010) edge, a_0[100](011) edge, a_0/2[-1-11](1-10) edge, and a_0/2[111](1-10) 71 degree mixed dislocations in body-centered cubic (bcc) Fe. ...

    Impact of solutes on the lattice parameters and elastic stiffness coefficients of hcp Fe from first-principles calculations 

    Fellinger, Michael R.; Hector Jr., Louis G.; Trinkle, Dallas R. (2018-12-16)
    The hexagonal close-packed (hcp) $\epsilon$-martensite phase in steels nucleates from the austenite parent phase during plastic straining and can be stabilized by solute additions. We compute the lattice parameters and ...

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    AuthorFellinger, Michael R. (4)
    Trinkle, Dallas R. (4)
    Hector Jr., Louis G. (3)Hector, Louis G. Jr. (1)Tan, Anne Marie Z. (1)Subjectdislocation, edge, mixed, bcc, Fe, iron, first principles, DFT (1)iron, solutes, lattice parameter, elastic stiffness coefficients, DFT (1)lattice parameters, elastic constants, solutes, iron, steel, hcp, martensite, ab initio, DFT (1)lattice parameters, elastic constants, solutes, iron, steel, martensite, ab initio (1)... View MoreDate Issued2018 (2)2016 (1)Has File(s)Yes (4)

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