All the DFT calculations were performed using the Vienna Ab initio Simulations Package ( VASP). The data is calculated using the methodology based on density functional theory (DFT). Here, we present computed datasets on changes in the lattice parameter and elastic stiffness coefficients of BCC Fe due to substitutional Al, B, Cu, Mn, and Si solutes, and octahedral interstitial C and N solutes. We used the Locally Self-Consistent Multiple Scattering (LSMS) code and Vienna Ab-initio Simulation Package ( VASP) for ab-initio calculations.ĭata files for ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutesįellinger, Michael R. The stresses are however modified by the different coordination and relaxed separation distances in these complex structures.
The trends in atomic level stresses that we observed in these simple B2 structures are also seen in complex structures such as liquids, glasses and solid solutions. The overlap of d-orbital DOS plays an important role in the relative magnitude of atomic level stresses in these structures. Ab-initio atomic level stresses in B2 structures of CuZr, CuZn and CuY are calculated and results are explained on the basis of d-orbital contributions to Density of States (DOS). Egami, TakeshiĪtomic level stress offers a new tool to characterize materials within the local approximation to density functional theory (DFT).
Ab-initio atomic level stress and role of d-orbitals in CuZr, CuZn and CuY
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