The ordered phase of the FeNi system is known for its promising magnetic properties that make it a first-class rare-earth free permanent magnet. Mapping out the parameter space controlling the order-disorder transformation is an important step towards finding growth conditions that stabilize the [Formula: see text] phase of FeNi. In this work, we study the magnetic properties and chemical order-disorder transformation in FeNi as a function of lattice expansion by utilizing ab initio alloy theory. The largest volume expansion considered here is 29% which corresponds to a pressure of [Formula: see text] GPa. The thermodynamic and magnetic calculations are formulated in terms of a long-range order parameter, which is subsequently used to find the ordering temperature as a function of pressure. We show that negative pressure promotes ordering, meaning that synthetic routes involving an increase of the volume of FeNi are expected to expand the stability field of the [Formula: see text] phase.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7478971 | PMC |
| http://dx.doi.org/10.1038/s41598-020-71551-4 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Toward On-Demand Polymorphic Transitions of Organic Crystals via Side Chain and Lattice Dynamics Engineering.
J Am Chem Soc
November 2024
Laboratoire de Chimie des Polymères, Université Libre de Bruxelles (ULB), 1050 Brussels, Belgium.
Controlling polymorphism, namely, the occurrence of multiple crystal forms for a given compound, is still an open technological challenge that needs to be addressed for the reliable manufacturing of crystalline functional materials. Here, we devised a series of 13 organic crystals engineered to embody molecular fragments undergoing specific nanoscale motion anticipated to drive cooperative order-disorder phase transitions. By combining polarized optical microscopy coupled with a heating/cooling stage, differential scanning calorimetry, X-ray diffraction, low-frequency Raman spectroscopy, and calculations (density functional theory and molecular dynamics), we proved the occurrence of cooperative transitions in all the crystalline systems, and we demonstrated how both the molecular structure and lattice dynamics play crucial roles in these peculiar solid-to-solid transformations.
View Article and Find Full Text PDFAbsence of Amorphous Forms When Ice XIc Is Compressed at Low Temperature.
J Phys Chem Lett
October 2024
Geochemical Research Center, Graduate School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan.
It is generally believed that ice crystal-to-crystal transitions do not occur below the glass-transition temperature. For instance, under compression, ice I becomes a metastable state but does not transform into other high-pressure ice crystals, and applying excessive pressure ends up causing its collapse into high-density amorphous ice (HDA). Here, we perform molecular dynamics (MD) simulations to demonstrate that a hydrogen-ordered form of cubic ice (ice Ic) transforms to a hydrogen-ordered form of ice IV without yielding HDA.
View Article and Find Full Text PDFOrder-Disorder Transition in Rutile VO(M) Electrodes during Li Intercalation and Extraction.
ACS Omega
August 2024
Center for Integrated Materials Research, Department of Chemistry, Aarhus University, 8000 Aarhus C, Denmark.
Transition metal oxides are widely employed as electrode materials in Li-ion batteries. During battery operation, Li ions are intercalated and extracted from the framework of the electrode structure, causing structural transitions. In some materials, the process can drive order-disorder transitions; however, insights into such processes are generally lacking, although they are essential for our understanding of battery aging and in the design of new sustainable battery chemistries.
View Article and Find Full Text PDFSecond-Order Nonlinear Switching and Photoluminescence Properties of Cd-Based Hybrid Perovskite with High-Temperature Phase Transition.
Inorg Chem
August 2024
School of Environmental Science, Nanjing Xiaozhuang University, Nanjing 211171, P. R. China.
Recently, organic-inorganic hybrid perovskites exhibiting facile structural phase transitions have accumulated significant attention due to their switchable second-order nonlinear optical (NLO) properties, which hold significant promise for next-generation intelligent optoelectronic devices. In this study, we present a novel one-dimensional hexagonal hybrid perovskite, (4-methoxypiperidinium)CdCl, which undergoes a reversible high-temperature structural phase transition at 389 K. Notably, (4-methoxypiperidinium)CdCl demonstrates switchable second-order NLO and dielectric properties, accompanied by symmetry breaking from the centrosymmetric to noncentrosymmetric 2 space group.
View Article and Find Full Text PDFDescription of an original molecular ordering process into a disordered crystalline form: the atypical low-temperature transformation of the disordered form III of linezolid.
Phys Chem Chem Phys
July 2024
Univ. Lille, CNRS, INRAE, Centrale Lille, UMR 8207 - UMET - Unité Matériaux et Transformations, F-59000 Lille, France.
Form III of linezolid was prepared by heating the commercial form above 150 °C and subsequently analyzed upon cooling down to -160 °C, by low- and high-frequency Raman spectroscopy, differential scanning calorimetry and powder X-ray diffraction (PXRD). It was observed that form III was preserved down to 0 °C. At lower temperatures a soft mode was clearly detected by low-frequency Raman spectroscopy associated with the detection of additional Raman bands distinctive of additional intermolecular H-bond interactions.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!