Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userLearning the Crystal Structure Genome for Property Classifications
123
0
0.0
(
0
)
Ask ChatGPT about the research
No Arabic abstract
Materials property predictions have improved from advances in machine-learning algorithms, delivering materials discoveries and novel insights through data-driven models of structure-property relationships. Nearly all available models rely on featurization of materials composition, however, whether the exclusive use of structural knowledge in such models has the capacity to make comparable predictions remains unknown. Here we employ a deep neural network (DNN) model, deepKNet, to learn structure-property relationships in crystalline materials without explicit chemical compositions, focusing on classification of crystal systems, mechanical elasticity, electrical behavior, and phase stability. The deepKNet model utilizes a three-dimensional (3D) momentum space representation of structure from elastic X-ray scattering theory and simultaneously exhibits rotation and permutation invariance. We find that the spatial symmetry of the 3D point cloud, which reflects crystalline symmetry operations, is more important than the point intensities contained within, which correspond to various planar electron densities, for making a successful metal-insulator classification. In contrast, the intensities are more important for predicting bulk moduli. Phase stability, however, relies more upon chemical composition information, where our structure-based model exhibits limited predictability. We find learning the materials structural genome in the form of a chemistry-agnostic DNN demonstrates that some crystal structures inherently host high propensities for optimal materials properties, which enables the decoupling of structure and composition for future co-design of multifunctionality.
rate research
Read More
In this paper, we report the growth of NaxCoO2 thin films by pulsed-laser deposition (PLD). It is shown that the concentration of sodium is very sensitive to the substrate temperature and the target-substrate distance due to the evaporation of sodium during the deposition. alpha prime-phase Na0.75CoO2 and gamma- phase Na0.71CoO2 thin films can be obtained with different conditions. Correspondingly, the surface morphology of the films changes from flake-like to particle-like. The temperature dependence of resistivity for the films prepared with the optimal condition shows metallic behavior, consistent with the data of NaxCoO2 single crystals. This work demonstrates that PLD is a promising technique to get high quality NaxCoO2 thin films.
La0.67Sr0.33MnO3 (LSMO) thin films under compressive strain have an orthorhombic symmetry with (1-10)o and (001)o in-plane orientations. (The subscript o denotes the orthorhombic symmetry.) Here, we grew LSMO on cubic (LaAlO3)0.3-(Sr2AlTaO6)0.7 (LSAT) substrates and observed a uniaxial contribution to the magnetic anisotropy which is related to the orthorhombic crystal structure. Since the lattice mismatch is equal in the two directions, the general understanding of anisotropy in LSMO, which relates the uniaxial anisotropy to differences in strain, cannot explain the results. These findings suggest that the oxygen octahedra rotations associated with the orthorhombic structure, possibly resulting in different Mn-O-Mn bond angles and therefore a change in magnetic coupling between the [1-10]o and [001]o directions, determine the anisotropy. We expect these findings to lead to a better understanding of the microscopic origin of the magnetocrystalline anisotropy in LSMO.
Huge deformations of the crystal lattice can be achieved in materials with inherent structural instability by epitaxial straining. By coherent growth on seven different substrates the in-plane lattice constants of 50 nm thick Fe70Pd30 films are continuously varied. The maximum epitaxial strain reaches 8,3 % relative to the fcc lattice. The in-plane lattice strain results in a remarkable tetragonal distortion ranging from c/abct = 1.09 to 1.39, covering most of the Bain transformation path from fcc to bcc crystal structure. This has dramatic consequences for the magnetic key properties. Magnetometry and X-ray circular dichroism (XMCD) measurements show that Curie temperature, orbital magnetic moment, and magnetocrystalline anisotropy are tuned over broad ranges.
We have investigated the temperature evolution of the magnetic structures of HoFeO$_3$ by single crystal neutron diffraction. The three different magnetic structures found as a function of temperature for hfo are described by the magnetic groups Pb$$n$2_1$, Pbn$2_1$ and Pbn$2_1$ and are stable in the temperature ranges $approx$ 600-55~K, 55-37~K and 35$>T>2$~K respectively. In all three the fundamental coupling between the Fe sub-lattices remains the same and only their orientation and the degree of canting away from the ideal axial direction varies. The magnetic polarisation of the Ho sub-lattices in these two higher temperature regions, in which the major components of the Fe moment lie along $x$ and $y$, is very small. The canting of the moments from the axial directions is attributed to the antisymmetric interactions allowed by the crystal symmetry. They include contributions from single ion anisotropy as well as the Dzyaloshinski antisymmetric exchange. In the low temperature phase two further structural transitions are apparent in which the spontaneous magnetisation changes sign with respect to the underlying antiferromagnetic configuration. In this temperature range the antisymmetric exchange energy varies rapidly as the the Ho sub-lattices begin to order. So long as the ordered Ho moments are small the antisymmetric exchange is due only to Fe-Fe interactions, but as the degree of Ho order increases the Fe-Ho interactions take over whilst at the lowest temperatures, when the Ho moments approach saturation the Ho-Ho interactions dominate. The reversals of the spontaneous magnetisation found in this study suggest that in hfo the sums of the Fe-Fe and Ho-Ho antisymmetric interactions have the same sign as one another, but that of the Ho-Fe terms is opposite.
The design and synthesis of targeted functional materials have been a long-term goal for material scientists. Although a universal design strategy is difficult to generate for all types of materials, however, it is still helpful for a typical family of materials to have such design rules. Herein, we incorporated several significant chemical and physical factors regarding magnetism, such as structure type, atom distance, spin-orbit coupling, and successfully synthesized a new rare-earth-free ferromagnet, MnPt5As, for the first time. MnPt5As can be prepared by using high-temperature pellet methods. According to X-ray diffraction results, MnPt5As crystallizes in a tetragonal unit cell with the space group P4/mmm (Pearson symbol tP7). Magnetic measurements on MnPt5As confirm ferromagnetism in this phase with a Curie temperature of ~301 K and a saturated moment of 3.5 uB per formula. Evaluation by applying the Stoner Criterion also indicates that MnPt5As is susceptible to ferromagnetism. Electronic structure calculations using the WIEN2k program with local spin density approximation imply that the spontaneous magnetization of this phase arises primarily from the hybridization of d orbitals on both Mn and Pt atoms. The theoretical assessments are consistent with the experimental results. Moreover, the spin-orbit coupling effects heavily influence on magnetic moments in MnPt5As. MnPt5As is the first high-performance magnetic material in this structure type. The discovery of MnPt5As offers a platform to study the interplay between magnetism and structure.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
