Principles Study Of Mechanical Properties Research Articles

Electronic structure, lattice dynamics, and magnetic properties of ThXAsN (X=Fe,Co,Ni) superconductors: A first-principles study

In this work, we present a comparative first principles study of mechanical properties, electronic structure, phonon dispersion relation, electron-phonon coupling and magnetism in three isostructural superconductors, namely, ThFeAsN, ThCoAsN and ThNiAsN. Experimentally, ThFeAsN and ThNiAsN show superconducting properties, while ThCoAsN has not been synthesized. Our calculated elastic constants show that all these systems are mechanically stable. Significant differences in the electronic structures of these three compounds in terms of density of states, band structures and Fermi surfaces, are found. Our phonon calculations reveal that all the systems including ThCoAsN, are dynamically stable. Phonon dispersion relations indicate that the optical modes of all the three systems are almost the same while there are significant variations in the low frequency manifold consisting of mixed modes. The electron-phonon coupling constants and superconducting transition temperatures calculated based on the Eliashberg formalism, predict a rather high $T_c$ of 6.4 K for ThCoAsN and also a $T_c$ of 3.4 K for ThNiAsN which agrees well with the experimental value of 4.3 K. Nevertheless, we find a $T_c$ of 0.05 K for ThFeAsN, which is much smaller than the experimental $T_c$ of $\sim$30 K. However, a simple analysis considering the amplifying effects of spin density wave order and out-of-plane soft phonon modes suggests that the $T_c$ could be increased considerably to $\sim$10 K. Finally, we also discuss the effect of anion As height on the electronic structures and study possible magnetic states in these three compounds.

First Principles Study of Mechanical Properties and Electronic Structures of Vanadium‐Doped TiC and TiN

The mechanical properties and electronic structures of TiC and TiN with different doping ratio of vanadium (V) are studied in this work using the first principles calculations. The simulation results show that Ti1−xVxN has lower formation energy than Ti1−xVxC, suggesting higher chemical stability of Ti1−xVxN. Ti0.25V0.75C and TiN show larger hardness than other Ti1−xVxC and Ti1−xVxN compounds. The anisotropic Young's modulus of Ti1−xVxC and Ti1−xVxN models are plotted in 3D surface constructions, and VN exhibited the strongest anisotropy. The uniaxial tensile simulation of Ti1−xVxC and Ti1−xVxN are conducted along [111] direction. The tensile strength of Ti1−xVxN is stronger than Ti1−xVxC. The tensile strength increases with the increasing of V‐doping ratio. Furthermore, the electronic structures of Ti1−xVxC and Ti1−xVxN are estimated. The modeling techniques used in this work and the calculation results are helpful for systematically understanding the properties of Ti1−xVxC and Ti1−xVxN in nanoscale.

First principles study of mechanical properties of FeMnP1-xTx (T=Si, Ga, Ge) compounds

Magnetic refrigeration technology is considered as a better alternative to traditional steam compression scheme, since it has many advantages such as environment friendly characteristic, more compact solid refrigerant, low cost, etc. The mechanical stability is of essential importance for serving as magnetic refrigerant materials which work under repeatedly thermal and magnetic cycles. Recent experiment reveals that the polycrystalline FeMnP1-xSix compounds are brittle, and even fracture of samples during post heat treatment is observed. Therefore, the improvement of the ductility of Fe2P-Type FeMn-based magnetocaloric materials becomes an important issue in practical application. So far, there are few studies of the mechanical properties of these compounds. Alloying is an effective method to improve the mechanical properties of single phase materials, and Ga or Ge could be a better choice to replace the Si element. In this paper, we study the mechanical properties of giant magnetocaloric FeMnP1-xTx (T=Si, Ga, Ge) compounds by the projector augmented wave method as implemented in VASP (Vienna ab initio simulation package) in the framework of density functional theory. It is found that the lattice parameter, total energy, magnetic moment, elastic constant and the electronic structure of FeMnP1-xGax compounds are similar to those of FeMnP1-xGex compounds, therefore, it is believed that the FeMnP1-xGax compounds are candidate refrigerant for room temperature magnetic refrigeration. The relatively large single crystalline elastic constants of FeMnP1-xTx (T=Si, Ga, Ge) compounds show that this family of compounds is mechanically stable. This ensures the long-term applicability of FeMnP1-xTx compounds in magnetic refrigeration facilities. For polycrystalline compounds, we calculate their shear moduli and bulk moduli by Hill averaging scheme. And according to Pugh criterion, the ductility or brittleness characteristics of FeMnP1-xTx (T=Si, Ga, Ge) compounds are discussed. All the FeMnP0.67T0.33 (T=Si, Ga, Ge) compounds are ductile, among them, FeMnP0.67Ga0.33 compound shows the best ductility, whereas the ductility of FeMnP0.67Si0.33 compound is the weakest. This result proves that substituting P with Ga could improve the ductility of this class of compound. The mechanical properties of polycrystalline FeMnP0.33T0.67 compounds are close to the ductile/brittle critical point. For FeMnP0.33T0.67 compounds, the T atoms just occupy the 2c sites of metalloid atom in Fe2P-type structure, therefore it is expected that the occupation disorders of P and T atoms at high T concentration could improve the ductility of the compounds according to the result of FeMnP0.67Ga0.33 compound. Finally, the self-consistent elastic constants of different compounds are understood from the calculated electronic density of states and force theorem.