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Register a new userAb initio simulations on the pure Cr lattice stability at 0K: Verification with the Fe-Cr and Ni-Cr binary systems
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Significant discrepancies have been observed and discussed on the lattice stability of Cr between the predictions from the ab initio calculations and the CALPHAD approach. In the current work, we carefully examined the possible structures for pure Cr and reviewed the history back from how Kaufman originally determined the Gibbs energy of FCC-Cr in the 1970s. The reliability of Cr lattice stability derived by the CALPHAD and ab initio approaches was systematically discussed. It is concluded that the Cr lattice stability based on the CALPHAD approach has large uncertainty. Meanwhile, we cannot claim that the ab initio HFCC-Cr is error-free as FCC-Cr is an unstable phase under ambient conditions. The present work shows that the ab initio HFCC-Cr can be a viable scientific approach. As both approaches have their limitations, the present work propose to integrate the ab initio results into the CALPHAD platform for the development of the next generation CALPHAD database. The Fe-Cr and Ni-Cr binary systems were chosen as two case studies demonstrating the capability to adopt the ab initio Cr lattice stability directly into the current CALPHAD database framework.
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We study the magnetization and the spin dynamics of the Cr$_7$Ni ring-shaped magnetic cluster. Measurements of the magnetization at high pulsed fields and low temperature are compared to calculations and show that the spin Hamiltonian approach provides a good description of Cr$_7$Ni magnetic molecule. In addition, the phonon-induced relaxation dynamics of molecular observables has been investigated. By assuming the spin-phonon coupling to take place through the modulation of the local crystal fields, it is possible to evaluate the decay of fluctuations of two generic molecular observables. The nuclear spin-lattice relaxation rate $1/T_1$ directly probes such fluctuations, and allows to determine the magnetoelastic coupling strength.
Anomalies in the temperature dependences of the recoil-free factor, f, and the average center shift, <CS>, measured by 57-Fe Mossbauer Spectroscopy, were observed for the first time in the archetype of the sigma-phase alloys system, Fe-Cr. In both cases the anomaly started at the temperature close to the magnetic ordering temperature, and in both cases it was indicative of lattice vibrations hardening. As no magnetostrictive effects were found, the anomalies seem to be entirely due to a spin-phonon coupling. The observed changes in f and in <CS> were expressed in terms of the underlying changes in the potential, Delta E_p, and the kinetic energy, Delta E_k, respectively. The former, with the maximum value larger by a factor of six than the latter, decreases, while the latter increases with T. The total mechanical energy change, Delta E, was, in general, not constant, as expected for the Debye-like vibrations, but it resembled that of Delta E_p. Only in the range of 4-15 K, Delta E was hardly dependent on T.
We here show by first principles theory that it is possible to achieve a structural and magnetic phase transition in common steel alloys like Fe$_{85}$Cr$_{15}$, by alloying with Ni or Mn. The predicted phase transition is from the ferromagnetic body centered cubic (bcc) phase to the paramagnetic face centered cubic (fcc) phase. The relatively high average magnetic moment of $sim1.4mu_{B}$/atom predicted at the transition suggests that stainless steel potentially can present a magnetocaloric effect strong enough to make these alloys good candidates for refrigeration applications operating at and around room temperature.
A systematic investigation about the structure and magnetism of Fe75-xCr25Gax (11<x<33) and Fe50Cr50-yGay (0<y<33) series has been carried out in this work. It shows that the parent Fe50Cr25Ga25 phase has higher tolerance for Ga replacing Cr than replacing Fe atoms. An abrupt flip of Curie temperature and magnetization in the Fe50Cr50-yGay (0<y<33) series was observed at the composition of Fe50Cr25Ga25. We proposed an explanation concerning anti-sites occupation and magnetic structure transition in this series. The induced structure is proved energetically favorable from first-principles calculations. This work can help us to understand the dependences between the crystal structure and magnetism in Fe-based Heusler compounds, and provides a method to deduce the atomic configurations based on the evolution of magnetism.
Kinetics of phase decomposition accompanied by precipitation of sigma-phase in a Fe73.7Cr26.3 alloy isothermally annealed at 832 K was studied by means of Mossbauer spectroscopy. Two stage decomposition process has been revealed by three different quantities viz. the average hyperfine field, <H>, the short-range parameter, alpha1, and the probability of atomic configuration with no Cr atoms within the first two coordination shells around the probe Fe atoms, P(0,0). The first stage, that has terminated after ca.300 h of annealing, has been associated with the decomposition into Fe-rich phase in which the concentration of Cr, determined as 20.9 at.%, can be interpreted as the border of the metastable miscibility gap at 832 K. The second stage can be regarded as a continuation of the phase decomposition process combined with a precipitation of sigma. The three relevant parameters for this stage have also saturation-like behavior vs. annealing time and the saturation can be interpreted as termination of the two processes. The concentration of Cr in the Fe-rich phase has been determined as 19.8 at.% and this value can be regarded as the limit of Cr solubility in iron at 832 K. Both stages of the kinetics were found to be in line with the Johnson-Mehl-Avrami-Kolgomorov equation yielding values of the rate constant and the Avrami exponent. The activation energy of the second-stage process was determined to be by ca.12 kJ/mol higher.
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