First principle calculation laves phase fe2nb

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August undefined, 2024

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 … 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 …

STRUCTURAL AND THERMAL PROPERTIES OF FE2(ZR,NB) SYSTE…

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 … green tea pods for nespresso

First-principles calculations and thermodynamic modeling of the …

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. 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 … WebDec 19, 2024 · The first-principles and interface geometry theory can characterize the atomic structure, calculate the energy of the metal-oxide system, acquire the work of … fnb check ordering

STRUCTURAL AND THERMAL PROPERTIES OF FE2(ZR,NB) SYSTEM …

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 ... 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 … green tea polyphenols benefitsWeb2Nb 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 fnb children\u0027s account

"WebFeb 22, 2024 · The ɛ 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 to 44 at.% Ni in the ternary system at 1473 K, indicating that more than half of the Fe atoms in Fe 2 Nb can be replaced with Ni. " - First principle calculation laves phase fe2nb

First principle calculation laves phase fe2nb

Precipitation behavior of Fe2Nb Laves phase on grain …

WebFeb 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 … Weband vibrational prefactor, with previous calculations and experimental measurements. In all cases, our ﬁrst-principles results are in excellent agreement with experi-mental data. …

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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 … 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.

http://www.mmm.psu.edu/MMantina2008_PRL_First-principlescalculation.pdf WebNov 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 …

Webmechanism of C14 Laves phase in the bcc Fe matrix. The precipitation behavior of C14 Laves phase in the Fe matrix was characterized for Fe-20Cr-0.5Nb-xMo (x=0-2) alloys annealed at 1073 K for 0.5–168 hours after cold rolling of the 70% reduction rate in thickness. C14 Laves phase starts to precipitate within 0.5 hour not WebOct 1, 2006 · L1(0)-disorder phase boundaries for Fe-Pd system are calculated by combining first-principles FLAPW electronic structure calculation with Cluster …

WebDec 22, 2024 · First principles calculations of the stability of high-pressure phases in the systems He-Ne and Ar-He confirm the existence of the NeHe 2 Laves phase with C14 …

WebJun 1, 2024 · The CALculation of PHAse Diagram (CALPHAD) technique, in combination with first-principles and phonon calculations based on the density functional theory … green tea polyphenols extractWebAug 7, 2024 · The creep strength of these alloys at 973 K (700 °C) was found to be comparable with traditional 9 pct Cr ferritic–martensitic steels. A few FCA alloys with general composition of Fe-30Cr-3Al-.2Si-xNb (x = 0, 1, or 2) with a ferrite matrix and Fe2Nb-type Laves precipitates were prepared. fnbchisholm loginWebFirst-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]. fnb chilenje branch sort codeWebOct 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 … green tea popcorn sweaterWebThe melting temperatures of the pure metals as well L M dFe + Fe2Nb was determined as 8.2 ± 0.7 at.% (the as the temperature of the c/d transformation in pure Fe are compositions of all phases at the invariant reactions are given taken from [2002Oka]. In addition, EPMA [1991Zel, in Table 3). fnb chisholm loginWebApr 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 … fnb children\\u0027s accountWeb(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 fnbchix