First principle calculation laves phase fe2nb

WebThe AB 2 Laves phases have been widely studied over the past several decades because of their high melting temperatures and superior high-temperature strength. 1 – 8) There are three major types of Laves phases, the cubic MgCu 2 type C15 phase, the hexagonal MgZn 2 type C14 phase and the dihexagonal MgNi 2 type C36 phase. WebUnit 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 ...

First-principles calculations and thermodynamic modeling of the …

WebThe Fe-rich corner of the Fe-Nb-Zr phase diagram was studied at 1000°C by using synchrotron x-ray powder diffraction (SXPD) technique and quantitative electron probe microanalysis (EPMA). The MgCu2 (C15) and MgZn2 (C14) structures corresponding to Fe2Zr and Fe2Nb Laves phases were observed in the Fe2Zr- Fe2Nb pseudo-binary … WebJul 5, 2016 · By definition, the term “first-principles” represents a philosophy that the prediction is to be based on a basic, fundamental proposition or assumption that cannot be deduced from any other proposition or assumption. data governance product owner https://bodybeautyspa.org

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http://www.mmm.psu.edu/MMantina2008_PRL_First-principlescalculation.pdf WebOct 20, 2014 · Fig. 1 is the equilibrium phase diagram of Fe–20Cr–30Ni–2Nb (at%) heat resistant steel calculated by Thermal-Calc software. Fig. 1 shows that typical phases are γ (austenite) and Ni 3 Nb in Fe–20Cr–30Ni–2Nb (at%) alloy at 800 °C. The equilibrium mole fraction of γ phase is about 90% and that of Ni 3 Nb is nearly 10%. datagrabber apteryx download

First-principles phonon calculations of thermal …

Category:Phase Equilibria and Lattice Parameters of Fe2Nb Laves …

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First principle calculation laves phase fe2nb

Phase Equilibria and Lattice Parameters of Fe2Nb Laves …

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 unchanged with further Ni addition. In considering the Laves phase as a strengthener for austenitic heat-resistant steels, the c/a WebFeb 26, 2011 · The ε single phase region exists in the range of 27.5 to 35.5 at.%. Nb in the Fe-Nb binary system, and it extends toward the equi-niobium concentration direction up …

First principle calculation laves phase fe2nb

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WebDec 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 … Web(i) testing the validity of the quasi-harmonic Debye model using the total energy and molar volume set obtained with the (PP) method and making it suitable for a large number of

WebOct 20, 2014 · The strengthening effect of Fe 2 Nb Laves phase depends on the area fraction of Laves phase on grain boundaries. Higher area fractions lead to better creep … 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 …

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 … WebThe 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 …

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.

WebJan 1, 2011 · Phase equilibria in Fe-Ni-Nb ternary system at elevated temperatures have been examined, in order to identify the two-phase region of γ-Fe (austenite) and ε … data governance strategy+formsWebFeb 22, 2024 · Phase equilibria in Fe-Ni-Nb ternary system at elevated temperatures have been examined, in order to identify the two-phase region of γ-Fe (austenite) Phase … bit of ram crossword clueWebMar 1, 2008 · In fact, the Fe 2 Nb Laves phase C14 is known to exhibit a complex magnetic structure due to details of the Fermi surface [2]: while C14-Fe 2 Nb is paramagnetic … bit of reality crosswordWebNov 8, 2016 · A pressure-induced phase transition of Mg2Sr intermetallics from the low-pressure C14-type phase to an orthorhombic phase (space group Cmcm, Z = 4) at a high pressure of 21.0 GPa was firstly predicted using first-principles calculations combined with unbiased swarm structure searching techniques. The phase transition was identified … bit of resistance crosswordWebMar 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. data governance tools+selectionsWebOct 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 … data governance tools+routesWebApr 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 … data governance tools+systems