First principle calculation laves phase fe2nb

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August undefined, 2024

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 … WebJun 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 …

Electronic, magnetic and mechanical properties of (Fe,Ni)2

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]. flushing out bowels

First-principles calculation of phase equilibria and 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 … 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 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 … flushing out diet

First principles calculation of crystal field parameter near surfaces ...

WebOct 1, 2006 · L1(0)-disorder phase boundaries for Fe-Pd system are calculated by combining first-principles FLAPW electronic structure calculation with Cluster … WebJun 1, 2024 · The CALculation of PHAse Diagram (CALPHAD) technique, in combination with first-principles and phonon calculations based on the density functional theory … greenford christian church salem ohWebNov 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 … greenford climate

"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. " - First principle calculation laves phase fe2nb

First principle calculation laves phase fe2nb

density functional theory - What are "first principles" calculations ...

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 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 …

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WebAug 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. WebMar 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 …

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. 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 …

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 … 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.

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 …

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 greenford church of england primary schoolWebOct 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%. greenford clinicWebNov 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 … greenford close orwellWebSep 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. greenford christian church sermonsWebDec 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 … greenford cleanersWebApr 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 … greenford classic motorcyclesWebOct 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 … greenford clubs