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ThMn12 nitrides are good candidates for high performance permanent magnets. However, one of the remaining challenges is to transfer the good properties of the powder into a useful bulk magnet. Thus, understanding the denitrogenation process of this phase is of key importance. In this study, we investigate the magnetic and structural stability of the (Nd0.75,Pr0.25)1.2Fe10.5Mo1.5Nx compound (x=0 and 0.85) as function of temperature by means of neutron powder diffraction. Thermal dependence of the lattice parameters, formation of α-(Fe,Mo), as well as the nitrogen content in the nitrides are investigated by heating the compounds up to 1010 K. The decomposition takes place mainly via the formation of the α-(Fe,Mo) phase, which starts at around 900 K, whereas the nitrogen remains stable in the lattice. Additionally, we show that the magnetic properties of the nitrides [M(4T)=90Am2/kg and Hc=0.55 T] are maintained after the thermal treatments up to 900 K. This study demonstrates that the ThMn12 nitrides with the Mo stabilizing element offer good prospects for a bulk magnet provided an adequate processing route is found., The authors acknowledge the project “SpINS: Spanish Initiatives on Neutron Scattering,” funded by the Spanish Ministry of Science and Innovation, and the CSIC for the neutron beam time granted on the “CRG-D1B.” Institut Laue-Langevin (ILL) is also acknowledged. We are also thankful for technical and human support provided by SGIker (UPV/EHU) and particularly the services of X-Ray Molecules and Materials (Dr. Aitor Larrañaga Varga) and Magnetic Measurements (Dr. Iñaki Orue). This work has received funding from the European Union’s Horizon 2020 research and innovation program under Grant Agreement No. 686056 (NOVAMAG).

On the nanoscale, CoO can have different polymorph crystal structures, zinc blende and wurtzite, apart from rock salt, which is the stable one in bulk. However, the magnetic structures of the zinc blende and wurtzite phases remain virtually unexplored. Here we discuss some of the main parameters controlling the growth of the CoO wurtzite and zinc blende polymorphs by thermal decomposition of cobalt (II) acetylacetonate. In addition, we present a detailed neutron diffraction study of oxygen deficient CoO (CoO0.70–0.75) nanoparticles with zinc blende (∼15 nm) and wurtzite (∼30 nm) crystal structures to unravel their magnetic order and its temperature evolution. The magnetic order of the zinc blende nanoparticles is antiferromagnetic and appears at the Néel temperature TN ∼ 203 K. It corresponds to the 3rd type of magnetic ordering in a face-centered cubic lattice with magnetic moments aligned along a cube edge. The magnetic structure in the wurtzite nanoparticles turned out to be rather complex with two perpendicular components. One component is incommensurate, of the longitudinal spin wave type, with the magnetic moments confined in the ab-plane. In the perpendicular direction, this magnetic order is uncorrelated, forming quasi-two-dimensional magnetic layers. The component of the magnetic moment, aligned along the hexagonal axis, is commensurate and corresponds to the antiferromagnetic order known as the 2nd type in a wurtzite structure. The Néel temperature of wurtzite phase is estimated to be ∼109 K. The temperature dependence of the magnetic reflections confirms the reduced dimensionality of the incommensurate magnetic order. Incommensurate magnetic structures in nanoparticles are an unusual phenomenon and in the case of wurtzite CoO it is probably caused by structural defects (e.g., vacancies, strains and stacking faults)., This work was supported by the Russian grant RFBR 16-02-00058, the MAT2016-79455-P and MAT2015-68200-C2-2-P projects of the Spanish MINECO and by the 2017 SGR 292 and 2017 SGR 776 projects of the Generalitat de Catalunya. The ICN2 is supported by the Severo Ochoa Centres of Excellence programme funded by the Spanish Research Agency(AEI, grant no. SEV-2017-0706). ALO acknowledges the Juan de la Cierva Program (MINECO IJCI-2014-21530).

${\mathrm{CePd}}_{2}{\mathrm{Al}}_{2\ensuremath{-}x}{\mathrm{Ga}}_{x}$ compounds crystallizing in the tetragonal ${\mathrm{CaBe}}_{2}{\mathrm{Ge}}_{2}$-type structure (space group $P4/nmm$) and undergoing a structural phase transition to an orthorhombic structure ($Cmme$) at low temperatures were studied by means of neutron scattering. The amplitude-modulated magnetic structure of ${\mathrm{CePd}}_{2}{\mathrm{Al}}_{2}$ is described by an incommensurate propagation vector $\stackrel{P\vec}{k}=({\ensuremath{\delta}}_{x},\frac{1}{2}+{\ensuremath{\delta}}_{y},0)$ with ${\ensuremath{\delta}}_{x}=0.06$ and ${\ensuremath{\delta}}_{y}=0.04$. The magnetic moments order antiferromagnetically within the $ab$ planes stacked along the $c$ axis and are arranged along the direction close to the orthorhombic $a$ axis with a maximum value of 1.5(1) ${\ensuremath{\mu}}_{\mathrm{B}}/{\mathrm{Ce}}^{3+}$. ${\mathrm{CePd}}_{2}{\mathrm{Ga}}_{2}$ reveals a magnetic structure composed of two components: the first is described by the propagation vector $\stackrel{P\vec}{{k}_{1}}=(\frac{1}{2},\phantom{\rule{0.16em}{0ex}}\frac{1}{2},\phantom{\rule{0.16em}{0ex}}0)$, and the second one propagates with $\stackrel{P\vec}{{k}_{2}}=(0,\frac{1}{2},0)$. The magnetic moments of both components are aligned along the same direction---the orthorhombic [100] direction---and their total amplitude varies depending on the mutual phase of magnetic moment components on each Ce site. The propagation vectors $\stackrel{P\vec}{{k}_{1}}$ and $\stackrel{P\vec}{{k}_{2}}$ describe also the magnetic structure of substituted ${\mathrm{CePd}}_{2}{\mathrm{Al}}_{2\ensuremath{-}x}{\mathrm{Ga}}_{x}$ compounds, except the one with $x=0.1.\phantom{\rule{0.28em}{0ex}}{\mathrm{CePd}}_{2}{\mathrm{Al}}_{1.9}{\mathrm{Ga}}_{0.1}$ with magnetic structure described by $\stackrel{P\vec}{k}$ and $\stackrel{P\vec}{{k}_{1}}$ stays on the border between pure ${\mathrm{CePd}}_{2}{\mathrm{Al}}_{2}$ and the rest of the series. Determined magnetic structures are compared with other Ce 112 compounds. Inelastic neutron scattering experiments disclosed three nondispersive magnetic excitations in the paramagnetic state of ${\mathrm{CePd}}_{2}{\mathrm{Al}}_{2}$, while only two crystal field (CF) excitations are expected from the splitting of ground state $J=\frac{5}{2}$ of the ${\mathrm{Ce}}^{3+}$ ion in a tetragonal/orthorhombic point symmetry. Three magnetic excitations at 1.4, 7.8, and 15.9 meV are observed in the tetragonal phase of ${\mathrm{CePd}}_{2}{\mathrm{Al}}_{2}$. A structural phase transition to an orthorhombic structure shifts the first excitation up to 3.7 meV, while the other two excitations remain at almost the same energy. The presence of an additional magnetic peak is discussed and described within the Thalmeier-Fulde CF-phonon coupling (i.e., magnetoelastic coupling) model generalized to the tetragonal point symmetry. The second parent compound ${\mathrm{CePd}}_{2}{\mathrm{Ga}}_{2}$ does not display any sign of additional magnetic excitation. The expected two CF excitations were observed. The development of magnetic excitations in the ${\mathrm{CePd}}_{2}{\mathrm{Al}}_{2\ensuremath{-}x}{\mathrm{Ga}}_{x}$ series is discussed and crystal field parameters determined.

Studies of the liquid state present an obvious fundamental interest and are also important for technological applications since the molten state is an essential stage in various industrial processes (e.g. glass making, single crystal growing, iron and steel making). Most of the physical properties of a high-temperature liquid are related to its atomic structure. Thus it is important to develop devices to probe the local environment of the atoms in the sample. At very high temperature, it is difficult to use conventional furnaces, which present several problems. In particular, physical contact with the container can contaminate the sample and/or modify its structural properties. Such problems encouraged the development of containerless techniques, which are powerful tools to study high-temperature melts. By eliminating completely any contact between sample and container, it is possible to study the sample with a very high degree of control and to access very high temperatures. An additional advantage of levitation methods is that it is possible to supercool hot liquids down to several hundred of degrees below their equilibrium freezing point, since heterogeneous nucleation processes are suppressed.

The breathing of the flexible metal organic framework MIL-53(Cr) has been widely explored by both experimental and modeling approaches upon the inclusion of different guest molecules within its porosity. This spectacular phenomenon has been only partially tackled by force field based simulations mainly due to the complexity of deriving a set of accurate potential parameters able to capture the associated structural transition implying a unit cell volume change up to 40%. Here, a new parametrization of a flexible force field for the MIL-53(Cr) framework is realized from an iterative procedure starting with the experimental structural data collected in the presence of CO 2 as the guest molecule. Hybrid osmotic Monte Carlo simulations based on this refined force field are then successfully conducted to reproduce for the first time the complex shape of the CO 2 adsorption isotherm in the whole range of pressures. The structural behavior of the MIL-53(Cr) under a wide range of applied temperature and pressure is then followed by molecular dynamics simulations. It is established that these two stimuli also induce a similar reversible structural transition toward a contracted phase, with the presence of a hysteresis. Each of these predictions is confirmed by experimental evidence issued from either the literature for the impact of the temperature or from our own high pressure neutron diffraction measurements. This permanent experimental/modeling interplay allows a full validation of the derived flexible force field, a prerequisite for further understanding the microscopic key features that govern the spectacular breathing of such a material. © 2012 American Chemical Society.

17 pags., 7 figs., The present work is concerned with the study of the development of the crystalline structure of poly(ethylene terephthalate) in multilayered films of poly(ethylene terephthalate)/polycarbonate (PET/PC) prepared by means of layer multiplying coextrusion. Small angle X-ray scattering patterns were recorded during isothermal crystallization experiments and evaluated by means of Ruland's interface distribution function. Thus, structural parameters describing the thickness distribution of crystalline and amorphous layers were determinated. It is shown that the crystallization of PET is delayed with increasing confinement. However when the crystallization process comes to an end, the values of the nanostructural parameters of the lamellar system are nearly the same for the confined and non-confined PET. © 2009 Elsevier Ltd.