scholarly journals Temperature-Dependent Generalized Planar Fault Energy and Twinnability of Mg Microalloyed with Er, Ho, Dy, Tb, and Gd: First-Principles Study

2016 ◽  
Vol 2016 ◽  
pp. 1-9 ◽  
Author(s):  
Lili Liu ◽  
Yelu He ◽  
Dingxing Liu ◽  
Xiaozhi Wu ◽  
Rui Wang
Keyword(s):  
Rare Earth ◽  
Rare Earth Elements ◽  
Density Functional ◽  
Atomic Radius ◽  
Temperature Dependent ◽  
Functional Theory ◽  
Planar Fault ◽  
Change Trend ◽  
Underlying Mechanisms ◽  
Increasing Temperature

The generalized planar fault energies, Rice criterion ductility, and twinnability of pure Mg and Mg-RE (RE = Er, Ho, Dy, Tb, and Gd) alloys at different temperature have been investigated using density functional theory. It is shown that all the fault energies and twinnability in the same materials decrease with increasing temperature. However, the ductility has the opposite change trend. On the other hand, alloying rare earth elements will generally decrease the fault energies and increase the ductility and twinnability of Mg at different temperature. It is interesting to note that alloying larger atomic radius will enhance the ductility of Mg more easily and alloying smaller radius will make twinning tendency of Mg more easily. Finally, the electron structure further reveals the underlying mechanisms for the reduction of fault energies with the addition of rare earth elements.

scholarly journals Theoretical Investigation on Rare Earth Elements of Y, Nd and La Atoms’ Adsorption on the Kaolinite (001) and (001¯) Surfaces

Minerals ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 856
Author(s):  
Jian Zhao ◽  
Zheng Wang ◽  
Wei Gao ◽  
Yi-Fei Wang ◽  
Bo-Wen Huang
Keyword(s):  
Rare Earth ◽  
Rare Earth Elements ◽  
Adsorption Energy ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Functional Theory ◽  
Adsorption Sites ◽  
Surface Sites ◽  
Before And After ◽  
Adsorption Technology

With the growing demand of rare earth elements, the recovery of rare earth elements is a major issue for researchers in related fields. Adsorption technology is one of the most effective and popular recovery methods. Therefore, the adsorption mechanism of Yttrium (Y), Neodymium (Nd), and Lanthanum (La) atoms on the kaolinite (001) and (001¯) surfaces was examined by density functional theory (DFT). The most stable adsorption sites on the kaolinite (001) surface for Y atoms was the bridge site, and the hollow site was the most favorable adsorption site for Nd and La atoms with high adsorption energy. However, the adsorption energies of kaolinite (001¯) surface sites for Y, Nd, and La atoms were much lower than the (001) surface sites, indicating that the adsorption capability of the hydroxylated (001) surface is stronger. The effects of coverage on adsorption position, energy, and structures were entirely investigated on top, bridge, and hollow sites of the kaolinite (001) surface from 0.11 to 1.0 monolayers (ML). The adsorption energy of Y, Nd, and La atoms on three kinds of sites increased with increasing of the coverage implied the stronger capability of surface adsorption. The recovery capability of kaolinite for the rare earth atoms was in the order of La > Nd > Y. The changes in the atomic structure, charge density, and electron density of states for Y, Nd, and La/kaolinite (001) before and after adsorption were also analyzed in depth.

scholarly journals Prediction of 2D ferromagnetism and monovalent europium ions in the EuBr/graphene heterojunctions

2021 ◽  
Author(s):  
Haoyi Tan ◽  
Guangcun Shan ◽  
Gianfranco Pacchioni
Keyword(s):  
Density Functional Theory ◽  
Rare Earth ◽  
Rare Earth Elements ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Valence States ◽  
Magnetic Modification ◽  
Modification Of Materials ◽  
The Rare Earth

Europium, one of the rare earth elements, exhibits +2 and +3 valence states and has been widely used for magnetic modification of materials. Based on density functional theory calculations, we...

scholarly journals Adsorption and Desorption Mechanisms of Rare Earth Elements (REEs) by Layered Double Hydroxide (LDH) Modified with Chelating Agents

2019 ◽  
Vol 9 (22) ◽  
pp. 4805 ◽  
Author(s):  
Shuang Zhang ◽  
Naoki Kano ◽  
Kenji Mishima ◽  
Hirokazu Okawa
Keyword(s):  
Rare Earth ◽  
Quantum Chemistry ◽  
Rare Earth Elements ◽  
Adsorption Capacity ◽  
Density Functional ◽  
Stable State ◽  
Experimental Result ◽  
Adsorption And Desorption ◽  
Adsorption Affinity ◽  
Quantum Chemistry Calculations

In order to obtain the adsorption mechanism and adsorption structures of Rare Earth Elements (REEs) ions adsorbed onto layered double hydroxides (LDH), the adsorption performance of LDH and ethylenediaminetetraacetic acid (EDTA) intercalated LDH for REEs was investigated by batch experiments and regeneration studies. In addition to adsorption capacity, the partition coefficient (PC) was also evaluated to assess their true performance metrics. The adsorption capacity of LDH increases from 24.9 μg·g−1 to 145 μg·g−1 for Eu, and from 20.8 μg·g−1 to 124 μg·g−1 for La by intercalating EDTA in this work; and PC increases from 45.5 μg·g−1·uM−1 to 834 μg·g−1·uM−1 for Eu, and from 33.6 μg·g−1·μM−1 to 405 μg·g−1·μM−1 for La. Comparison of the data indicates that the adsorption affinity of EDTA-intercalated LDH is better than that of precursor LDH no matter whether the concept of adsorption capacity or that of the PC was used. The prepared adsorbent was characterized by XRD, SEM-EDS and FT-IR techniques. Moreover, quantum chemistry calculations were also performed using the GAUSSIAN09 program package. In this calculation, the molecular locally stable state structures were optimized by density functional theory (DFT). Both the quantum chemistry calculations and the experimental data showed that REEs ions adsorbed by EDTA-intercalated LDH are more stable than those adsorbed by precursor LDH. Furthermore, the calculation results of adsorption and desorption rates show that adsorption rates are larger for Eu(III) than for La(III), which agrees with the experimental result that Eu(III) has a higher adsorption ability under the same conditions. The LDHs synthesized in this work have a high affinity for removing REEs ions.

scholarly journals Theoretical Study of Zirconium Isomorphous Substitution into Zeolite Frameworks

Molecules ◽  
2019 ◽  
Vol 24 (24) ◽  
pp. 4466
Author(s):  
Duichun Li ◽  
Bin Xing ◽  
Baojun Wang ◽  
Ruifeng Li
Keyword(s):  
Acid Site ◽  
Density Functional ◽  
Theoretical Study ◽  
Atomic Radius ◽  
Acid Sites ◽  
Isomorphous Substitution ◽  
Dispersion Correction ◽  
Brønsted Acidity ◽  
Functional Theory ◽  
Brönsted Acidity

Systematic periodic density functional theory computations including dispersion correction (DFT-D) were carried out to determine the preferred location site of Zr atoms in sodalite (SOD) and CHA-type topology frameworks, including alumino-phosphate-34 (AlPO-34) and silico-alumino-phosphate-34 (SAPO-34), and to determine the relative stability and Brönsted acidity of Zr-substituted forms of SOD, AlPO-34, and SAPO-34. Mono and multiple Zr atom substitutions were considered. The Zr substitution causes obvious structural distortion because of the larger atomic radius of Zr than that of Si, however, Zr-substituted forms of zeolites are found to be more stable than pristine zeolites. Our results demonstrate that in the most stable configurations, the preferred favorable substitutions of Zr in substituted SOD have Zr located at the neighboring sites of the Al-substituted site. However, in the AlPO-34 and SAPO-34 frameworks, the Zr atoms are more easily distributed in a dispersed form, rather than being centralized. Brönsted acidity of substituted zeolites strongly depends on Zr content. For SOD, substitution of Zr atoms reduces Brönsted acidity. However, for Zr-substituted forms of AlPO-34 and SAPO-34, Brönsted acidity of the Zr-O(H)-Al acid sites are, at first, reduced and, then, the presence of Zr atoms substantially increased Brönsted acidity of the Zr-O(H)-Al acid site. The results in the SAPO-34-Zr indicate that more Zr atoms substantially increase Brönsted acidity of the Si-O(H)-Al acid site. It is suggested that substituted heteroatoms play an important role in regulating and controlling structural stability and Brönsted acidity of zeolites.

Density Functional Theory and X-ray Analysis of the Structural Variability in η5,η5,η1-Tris(ring) Rare Earth/Actinide Tetramethylpyrrolyl Complexes, (C5Me5)2M(NC4Me4)

2012 ◽  
Vol 52 (7) ◽  
pp. 3565-3572 ◽  
Author(s):  
Christopher L. Webster ◽  
Jefferson E. Bates ◽  
Ming Fang ◽  
Joseph W. Ziller ◽  
Filipp Furche ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Rare Earth ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
Structural Variability

First-principle investigations on structural, elastic, electronic and thermodynamic properties of ScX3(X = Ir,Pd,Pt and Rh) under high pressure

2015 ◽  
Vol 29 (32) ◽  
pp. 1550201 ◽  
Author(s):  
Bao Chen ◽  
Santao Qi ◽  
Hongquan Song ◽  
Chuanhui Zhang ◽  
Jiang Shen
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Bulk Modulus ◽  
Density Functional ◽  
External Pressure ◽  
First Principle ◽  
Zero Temperature ◽  
Functional Theory ◽  
Change Trend ◽  
Experimental Values

In this paper, the structural, elastic, electronic and thermodynamic properties of [Formula: see text] and [Formula: see text] intermetallic compound are investigated using pseudopotential method based on density functional theory (DFT) under pressure. In this work, the calculated lattice constant and bulk modulus are in accordance with experimental values at zero temperature and zero pressure. The bulk modulus [Formula: see text], shear modulus [Formula: see text] and Young’s modulus [Formula: see text] for [Formula: see text] and [Formula: see text] increase with the increasing external pressure. It is noted that [Formula: see text] of investigated compound has the largest [Formula: see text], [Formula: see text] and [Formula: see text]. The results of [Formula: see text] and [Formula: see text] have the same change trend, but [Formula: see text] presents an irregular change for [Formula: see text] and [Formula: see text]. The density of states for [Formula: see text] and [Formula: see text] are investigated at 0, 30 and 50 GPa. In addition, the thermodynamic properties as a function of temperature at different pressure are also studied.

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