Pressure-modulated magnetism and negative thermal expansion in the HoFe intermetallic compound

Cao, Y.*; Zhou, H.*; Khmelevskyi, S.*; Lin, K.*; Avdeev, M.*; Wang, C.-W.*; Wang, B.*; Hu, F.*; Kato, Kenichi*; Hattori, Takanori; et al.

Chemistry of Materials, 35(8), p.3249 - 3255, 2023/04

https://doi.org/10.1021/acs.chemmater.3c00158

Hydrostatic and chemical pressure are efficient stimuli to alter the crystal structure and are commonly used for tuning electronic and magnetic properties in materials science. However, chemical pressure is difficult to quantify and a clear correspondence between these two types of pressure is still lacking. Here, we study intermetallic candidates for a permanent magnet with a negative thermal expansion (NTE). Based on in situ synchrotron X-ray diffraction, negative chemical pressure is revealed in HoFe on Al doping and quantitatively evaluated by using temperature and pressure dependence of unit cell volume. A combination of magnetization and neutron diffraction measurements also allowed one to compare the effect of chemical pressure on magnetic ordering with that of hydrostatic pressure. Intriguingly, pressure can be used to control suppression and enhancement of NTE. Electronic structure calculations indicate that pressure affected the top of the majority band with respect to the Fermi level, which has implications for the magnetic stability, which in turn plays a critical role in modulating magnetism and NTE. This work presents a good example of understanding the effect of pressure and utilizing it to control properties of functional materials.

SIMMER-III: A Computer Program for LMFR Core Disruptive Accident Analysis; Version 3.A Model Summary and Program Description

Yamano, Hidemasa; Fujita, Satoshi; Tobita, Yoshiharu; Kamiyama, Kenji; Kondo, Satoru; Morita, Koji*; Fischer, E. A.; Brear, D. J.; Shirakawa, Noriyuki*; Cao, X.; et al.

JNC TN9400 2003-071, 340 Pages, 2003/08

JNC-TN9400-2003-071.pdf:1.54MB

An advanced safety analysis computer code, SIMMER-III, has been developed to investigate postulated core disruptive accidents in liquid-metal fast reactors (LMFRs). SIMMER-III is a two-dimensional, three-velocity-field, multiphase, multicomponent, Eulerian, fluid-dynamics code coupled with a space-dependent neutron kinetics model. By completing and integrating all the physical models originally intended at the beginning of this code development project, SIMMER-III is now applicable to integral reactor calculations and other complex multiphase flow problems. A systematic code assessment program, conducted in collaboration with European research organizations, has shown that the advanced features of the code have resolved many of the limitations and problem areas in the previous SIMMER-II code. In this report, the models, numerical algorithms and code features of SIMMER-III Version 3.A are described along with detailed program description. Areas which require future model refinement are also discussed. SIMMER-III Version 3.A, a coupled fluid-dynamics and neutronics code system, is expected to significantly improve the flexibility and reliability of LMFR safety analyses.