First principles study of ground-state properties of Laves phase ZrMn2 and its hydride

2018 ◽  
Vol 84 (1) ◽  
pp. 10901
Author(s):  
Zhi-Sheng Nong ◽  
Yu-Nong Lei ◽  
Jing-Chuan Zhu
Keyword(s):  
Ground State ◽  
First Principles ◽  
Mechanical Stability ◽  
Laves Phase ◽  
Elastic Behavior ◽  
Calculated Density ◽  
Covalent Interaction ◽  
Density Distributions ◽  
Formation Enthalpies ◽  
Storage Behavior

The structural stability, elastic properties and bonding behavior of Laves phase ZrMn2 with C14, C15 and C36 structures as well as its hydride ZrMn2-H3 considering ferromagnetic (FM) ordering state were investigated by the first principles calculations. The calculated formation enthalpies and mechanical stability confirmed C14 structure is the stable crystal for ZrMn2 in FM ground state. A better hydrogen storage behavior of C14 phase ZrMn2 was predicted due to the obtained lower binding energy of hydrogen in ZrMn2-H3. In addition, there would be transformation of elastic behavior from ductility to brittleness, and increasing isotropy for ZrMn2 when H atoms are absorbed into 12k sites of crystal structure to form hydride ZrMn2-H3. The calculated density of states, charge density distributions and Mulliken populations revealed that additional hybridizations and covalent interaction between Zr and H atoms would be introduced with the absorption of H atoms in C14-phase ZrMn2.

scholarly journals New ferromagnetic half-metallic perovskites for spintronic applications: BaMO3 (M = Mg and Ca)

RSC Advances ◽  
2020 ◽  
Vol 10 (60) ◽  
pp. 36241-36252
Author(s):  
Shabir Ahmad Mir ◽  
Ab Quyoom Seh ◽  
Dinesh C. Gupta
Keyword(s):  
Electronic Properties ◽  
Ground State ◽  
First Principles ◽  
Mechanical Stability ◽  
Ground State Structure ◽  
State Structure ◽  
Half Metallic ◽  
Computer Based

Herein, first principles computer-based simulations were performed to predict the ground-state structure, mechanical stability, and magneto-electronic properties of BaMO3 (M = Mg and Ca) perovskites, which have not been experimentally synthesized to date.

Theoretical prediction of structural stability, elastic and magnetic properties for Mn2NiGa alloy

2021 ◽  
pp. 2150231
Author(s):  
Jing Bai ◽  
Jinlong Wang ◽  
Shaofeng Shi ◽  
Xinzeng Liang ◽  
Yiqiao Yang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
First Principles ◽  
State Energy ◽  
Mechanical Stability ◽  
Parent Phase ◽  
First Principles Calculations ◽  
Stability Criteria ◽  
The Past ◽  
Cubic Structure

The parent phase structure of Mn2NiGa has always been controversial in the past decade. The ground state energy of the conventional cubic structure is higher than that of the Hg2CuTi structure, while the widely accepted Hg2CuTi structure for the parent phase does not satisfy with the mechanical stability criteria. In this work, a new configuration was found by the first-principles calculations. Its total energy is lower than that of the Hg2CuTi structure. Moreover, the elastic constants of this new structure can satisfy the criteria of mechanical stability. This suggests that the newly proposed structure is more likely than Hg2CuTi-type for the parent phase of the Mn2NiGa alloys.

Hydrogen storage behavior in C15 Laves phase compound TiCr2 by first principles

2009 ◽  
Vol 105 (4) ◽  
pp. 043707 ◽  
Author(s):  
Fen Li ◽  
Jijun Zhao ◽  
Dongxu Tian ◽  
Hualei Zhang ◽  
Xuezhi Ke ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Laves Phase ◽  
Phase Compound ◽  
Storage Behavior

Electronic structure calculations of δ-Pu based alloys

2003 ◽  
Vol 802 ◽  
Author(s):  
Alex Landa ◽  
Per Söderlind ◽  
Andrei Ruban
Keyword(s):  
Ground State ◽  
First Principles ◽  
Electronic Structure Calculations ◽  
Antiferromagnetic Phase ◽  
Antiferromagnetic Transition ◽  
Alloy Component ◽  
Calculated Density ◽  
Stabilizing Effect ◽  
Δ Phase ◽  
Structure Calculations

ABSTRACTFirst-principles methods are employed to study the ground-state properties of δ-Pu-based alloys. The calculations show that an alloy component larger than δ-Pu has a stabilizing effect. Detailed calculations have been performed for the δ-Pu1−cAmc system. Calculated density of Pu-Am alloys agrees well with the experimental data. The paramagnetic → antiferromagnetic transition temperature (Tc) of δ-Pu100−cAmc alloys is calculated by the Monte-Carlo technique. By introducing Am into the system, one could lower Tc from 548 K (pure Pu) to 372 K (Pu70Am30). We also found that, contrary to pure Pu where this transition destabilizes δ-phase, Pu3Am compound remains stable in the antiferromagnetic phase that correlates with the recent discovery of the Curie-Weiss behavior of δ-Pu100−cAmc alloys at c ≥ 24 at. %.

scholarly journals Structural Properties and Phase Stability of Primary Y Phase (Ti2SC) in Ti-Stabilized Stainless Steel from Experiments and First Principles

Materials ◽  
2019 ◽  
Vol 12 (7) ◽  
pp. 1118 ◽  
Author(s):  
Deli Zhao ◽  
Yu Zhou ◽  
Jiangyu Fan ◽  
Tianyu Liu ◽  
Yihong Nie ◽  
...  
Keyword(s):  
Stainless Steel ◽  
Phase Stability ◽  
First Principles ◽  
Mechanical Stability ◽  
Hexagonal Structure ◽  
Covalent Interaction ◽  
Microstructural Evaluation ◽  
Brittle Phase ◽  
Two Phases ◽  
Aisi 321

The morphology and microstructural evaluation of Y phases in AISI 321 (a Ti-stabilized stainless steel) were characterized after hot deformation. The electronic structure and phase stability of titanium carbosulfide were further discussed by first-principle calculations. It was found that Y phases, like curved strips or bones in AISI 321 stainless steel, mostly show a clustered distribution and are approximately arranged in parallel. The width of the Y phase is much less than the length, and the composition of the Y phase is close to that of Ti2SC. Y phases have exceptional thermal stability. The morphology of Y phases changed considerably after forging. During the first calculations, the Ti2SC with hexagonal structure does not spontaneously change into TiS and TiC; however Ti4S2C2 (Z = 2) can spontaneously change into the two phases. The Ti–S bonds are compressed in Ti4S2C2 cells, which leads to poor structural stability for Ti4S2C2. There is a covalent interaction between C/S and Ti, as well as an exchange of electrons between Ti and S/C atoms. Evidently, the mechanical stability of Ti4S2C2 is weak; however, Ti2SC shows high stability. Ti2SC, as a hard brittle phase, does not easily undergo plastic deformation.

First Principles Based Study of Ground State and Electronic Properties of TmPb3 Intermetallic Compound

2016 ◽  
Vol 28 ◽  
pp. 43-46
Author(s):  
Gitanjali Pagare
Keyword(s):  
Intermetallic Compound ◽  
Bulk Modulus ◽  
Electronic Properties ◽  
Density Of States ◽  
Ground State ◽  
First Principles ◽  
Density Functional ◽  
Full Potential ◽  
Electronic Band ◽  
Calculated Density

The ground state behavior of rare earth intermetallic compound TmPb3, which crystallize in AuCu3 type structure, has been examined using first principles density functional theory based on full potential linearized augmented plane wave (FP-LAPW) method. Very few study on structural and electronic properties of TmPb3 compound has been available in the literature, which motivated us to perform the present study. The spin polarized calculations are carried out within the PBE-GGA and LSDA for the exchange correlation (XC) potential. Our calculated ground state properties such as lattice constant (a0), bulk modulus (B) and its pressure derivative (B’) are in good agreement with the experimental results. The value of bulk modulus of TmPb3 is found to be 44.32 GPa and 55.01GPa by PBE-GGA and LSDA respectively. The electronic band structure (BS) and density of states (DOS) verify the metallic nature of this compound. The calculated density of states at the fermi level is found to be 0.16 states/eV and 19.50 states/eV for spin-up and spin-down modes respectively. The magnetic moment of TmPb3 is found to be 0.95.

First-principles calculations of the stability and hydrogen storage behavior of C14 Laves phase compound TiCrMn

2014 ◽  
Vol 32 ◽  
pp. 1-7 ◽  
Author(s):  
Zhi-Sheng Nong ◽  
Jing-Chuan Zhu ◽  
Xia-Wei Yang ◽  
Yong Cao ◽  
Zhong-Hong Lai ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Laves Phase ◽  
First Principles Calculations ◽  
Phase Compound ◽  
Storage Behavior ◽  
The Stability

scholarly journals First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
S. Menouer ◽  
O. Miloud Abid ◽  
A. Benzair ◽  
A. Yakoubi ◽  
H. Khachai ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermodynamic Properties ◽  
Ground State ◽  
First Principles ◽  
Essential Role ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Rare Earth Compounds ◽  
First Principles Calculations ◽  
Antiferromagnetic Ground State

AbstractIn recent years the intermetallic ternary RE2MgGe2 (RE = rare earth) compounds attract interest in a variety of technological areas. We therefore investigate in the present work the structural, electronic, magnetic, and thermodynamic properties of Nd2MgGe2 and Gd2MgGe2. Spin–orbit coupling is found to play an essential role in realizing the antiferromagnetic ground state observed in experiments. Both materials show metallicity and application of a Debye-Slater model demonstrates low thermal conductivity and little effects of the RE atom on the thermodynamic behavior.

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

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