First principle calculation laves phase fe2nb
WebApr 15, 2024 · In our work, we present a systematic first-principles study of the formation enthalpies, electronic structures, magnetic properties and elastic properties of Fe2 Nb and Ni 2 Nb with C14, C15 and C36 structures. We also investigate the effects of the … WebNov 22, 2024 · For nonstoichiometric Laves phase compounds Hf0.87Ta0.13Fe2+x, the deviation from stoichiometry (Hf0.87Ta0.13Fe2) on the Fe-rich side suppresses the NTE and extends its corresponding temperature range. ... the CTE can be further tuned by introducing an extra α-Fe phase to achieve a low CTE (e.g., 3.3 ppm/K for x = 1.0) with …
First principle calculation laves phase fe2nb
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http://www.mmm.psu.edu/MMantina2008_PRL_First-principlescalculation.pdf WebFirst-principles calculations The calculations were carried out using the FP-LAPW method, as implemented in the WIEN2k code [25]. The exchange–correlation interaction was treated using the generalized gradient approximation (GGA) by Perdew, Burke, and Ernzerhof (PBE) potential [26].
WebMar 1, 2009 · In any these four ternary systems, the Fe 2 Nb Laves phase region largely extends along the equi-Nb concentration direction; for Mn complete solid solubility exists, and the solubility of Cr and Co in Fe 2 Nb is more than 50 at.% and that of Ni is 44 at.%. Thus, at least two thirds of all Fe sublattices in Fe 2 Nb are occupied by M in all cases. Weband vibrational prefactor, with previous calculations and experimental measurements. In all cases, our first-principles results are in excellent agreement with experi-mental data. …
WebThe first method alters the initial microstructure of typical Grade 91 steel base metal before welding, while the second provides baseline microstructure characteristics and creep performance of a new alloy that is strengthened by the intermetallic Fe2Nb Laves phase. Web2Nb is 1.630, and it increases close to the cubic symmetry value (1.633) in Fe- rich phase. The value drops sharply to 1.625 by 16 at.% Ni in solution, although it remains almost …
WebMay 1, 2009 · Moriya et al. 16 showed by first-principles calculations that the crystal-field parameter, A 2 0 , at the Nd ion has a negative value when the Nd ion in the (001) plane …
WebOct 9, 2024 · $\begingroup$ @Ruslan I think you're confusing between (a) the input given to perform a calculation and (b) the theory/algorithm used to perform a calculation on the given input. The lattice parameters referred to in the question you linked is (a), the input for a calculation and in this answer, "no parameter fitting" refers to (b), i.e., the theory used … desmond mortley tuskegee universityWebUnit cell of μ phase with W 6 Fe 7 structure projected along c-axis. Topologically close pack ( TCP) phases, also known as Frank-Kasper (FK) phases, are one of the largest groups of intermetallic compounds, known for their complex crystallographic structure and physical properties. Owing to their combination of periodic and aperiodic structure ... desmond miles brewington 25WebDec 31, 2024 · The pseudopotential method (PP), based on Density Functional Theory (DFT) using the Generalized Gradient Approximation (GGA) was applied to investigate the Fe2 (Zr, Nb) system within the three Laves phases structures: Cubic C15, Hexagonal C14 and C36. The effects of Nb concentration on structural, thermal and stability of the … chuckstrong shirtsWebJun 7, 2024 · In this paper, first principles theoretical calculationswere carried out to investigate the structure, elastic and thermal properties of the Fe 2Mo compound. The … chuckstr photographyWebOct 1, 2006 · L1(0)-disorder phase boundaries for Fe-Pd system are calculated by combining first-principles FLAPW electronic structure calculation with Cluster … desmond newberry njWebThe Laves phase Fe 2 Mo is an intermetallic compound that can be precipitated from solid solutions as a result of product operation at high temperatures and under irradiation … chuck streaming guardaserieWebSep 3, 2024 · The present study aims to assess the potential of the intermetallic Laves phase (Fe 2 Nb) on the mechanical properties of newly developed aluminium-alloyed light-weight forging steels for automotive powertrain applications. desmond morris bodywatching