Determination of the stability and magnetic properties of Fe–Pd nitride using the generalised gradient approximation (GGA)

Santos, Antônio Vanderlei dos; Padilha, Gustavo Luiz; Monçalves, Matias

doi:10.1016/j.solidstatesciences.2011.11.031

Cited by 26 publications

(9 citation statements)

References 22 publications

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“…The candidate ground-state structures of all stoichiometries were predicted under different pressure conditions (0, 20, 50, and 100 GPa) with 2–4 formula units. The first-principles simulation was performed in a density functional theory (DFT) framework by means of a Vienna ab initio simulation (VASP) code. , The Perdew–Burke–Ernzerhof (PBE) parameter setting of the generalized gradient approximation (GGA) was used to describe exchange and correlation energy. The projector-augmented wave (PAW) method and the Zn and N potentials were adopted from the VASP potential library, and 3d 10 4s 2 and 2s 2 2p 3 were treated as valence electrons for Zn and N atoms to calculate the electron–ion interaction.…”

Section: Computational Methods and Detailsmentioning

confidence: 99%

Moderate Pressure Stabilized Pentazolate Cyclo-N₅^– Anion in Zn(N₅)₂ Salt

Liu

Tian

et al. 2020

Inorg. Chem.

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Stabilization of the pentazole anion only by acidic circumstances entrapment impedes the realization of a full-nitrogen substance; however, compression of nitrogen-rich nitrides has been recommend as an alternative way that has more controllable advantages to acquire the atomic nitrogen states. Through the structure searches are in conjunction with first-principle calculations, moderate pressure stabilized nitrogen-rich zinc nitrides with abundant extended nitrogen structures, e.g., cyclo-N 5 , infinite −(N 4 ) n − chains, three-point stars N(N 3 ), and N 2 dumbbells, are predicted. The resonance between alternating σ bonds and π bonds in poly nitrogen sublattices takes charge of the coexistence of single and double bonds. The Zn(N 5 ) 2 salt has a noteworthy energy density (6.57 kJ/g) among the reported binary metal nitrides and synthesized pentazolate hydrates. An excellent Vicker's hardness (34 GPa) and detonation performance is unraveled. Although Zn(N 5 ) 2 salt is not expected to be recoverable at ambient conditions, it is worth noting that Zn(N 5 ) 2 is found to be stable at a very low pressure of ∼30 GPa, which is only half of those pressures required to synthesize CsN 5 . We clarified that the metalcentering octahedral pentazolate framework was entrapped by dual ionic−covalent bonds. More importantly, the covalent bonding can effectively enhance the chemical insensitivity and thermal stability, further preventing the autodecomposition of monatomic solid N 5 − anions into dinitrogen. Meanwhile, a unique topological pseudogap that attached to a metastable phase of ZnN 4 salt is exposed for the first time, due to the dual effects of strong covalent sp 2 hybridization interaction and the origin of ionic states.

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Section: Computational Methods and Detailsmentioning

confidence: 99%

Moderate Pressure Stabilized Pentazolate Cyclo-N₅^– Anion in Zn(N₅)₂ Salt

Liu

Tian

et al. 2020

Inorg. Chem.

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“…The phonon frequencies are calculated by using a supercell approach as implemented in the PHONOPY code, with the forces calculated from VASP . The heats of formation (Δ H f ) for various S x N y compositions are calculated by the equation − Δ H f = E total (S x N y ) – ( xE total (S) + yE total (N)), in which the respective solid phases of S and N at different pressures are adopted. , The pressure–temperature diagram has been calculated by using the quasi-harmonic approximation, performed by the PHASEGO package . The Helmholtz free energies F at different volumes V and fixed temperature T were obtained for three phases of (SN) x .…”

Section: Methodsmentioning

confidence: 99%

Stability of Sulfur Nitrides: A First-Principles Study

Tian

et al. 2017

J. Phys. Chem. C

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A systematic computational study on the structural, electronic, and bonding properties of binary sulfur nitrides has been performed using the projector augmented wave method based on density functional theory. The pressure–composition phase diagram of the S–N system has been established. The simulated pressure–temperature phase diagram and X-ray diffraction pattern of (SN) x explain the experimentally observed two-phase coexistence. The crystal structure of experimentally observed orthorhombic (SN) x is predicted. The high-pressure phase transition of (SN) x has been studied. Sulfur–sulfur interactions induced by localized sulfur 3p z electrons are found in the high-pressure phase of (SN) x . With increasing nitrogen composition, the coordination number of sulfur atoms increases from two to six in the S–N system. Furthermore, two nitrogen-rich sulfur nitrides SN2 and SN4 have been found at high pressure. SN4 exhibits a high energy density (2.66 kJ·g–1), which makes it potentially interesting for industrial applications as a high energy density material.

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“…The structure optimization and property calculations were carried out by the Vienna ab initio simulation package (VASP) code . The generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) exchange–correlation function was employed in the first-principles calculations with a plane wave basis. , The 4d 10 5s 2 and 2s 2 2p 3 configurations are treated as the valence electrons for Cd and N atoms, respectively. A cutoff energy of 520 eV and an appropriate Monkhorst–Pack k -mesh density (2π × 0.03 Å –1 ) were applied to ensure that the enthalpy and total stress tensor in calculations were converged to less than 1 meV/atom and 0.01 GPa, respectively .…”

Section: Calculation Detailsmentioning

confidence: 99%

New Cadmium–Nitrogen Compounds at High Pressures

Niu

et al. 2021

Inorg. Chem.

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A systematic high-pressure study of the CdN x (x = 2, 3, 4, 5, and 6) system is performed by using the first-principles calculation method in combination with the particle swarm optimization algorithm. We proposed four stable high-pressure phases (P4mbm-CdN2, Cmmm-CdN4, I4̅2d-CdN4, and C2/c-CdN5) and one metastable high-pressure phase (C2/m-CdN6), for which the structural frames are composed of a diatomic quasi-molecule N2, standard armchair N-chain, S-type bent armchair N-chain, zigzag–antizigzag N-chain, and N14 network structure. Among them, the novel zigzag–antizigzag N-chain and N14 network structure are reported for the first time. More importantly, Cmmm-CdN4 and C2/m-CdN6 possess high stability under ambient conditions, which may be quenched to ambient conditions once they are synthesized at high-pressure conditions. The high decomposition energy barrier (1.14 eV) results in a high decomposition temperature (2500 K) of Cmmm-CdN4, while a low decomposition energy barrier (0.19 eV) results in a mild decomposition temperature (500 K) of C2/m-CdN6. The high energy density and outstanding explosive performance make Cmmm-CdN4, I4̅2d-CdN4, C2/c-CdN5, and C2/m-CdN6 potential high-energy materials. The electronic structure analyses show that these predicted high-pressure structures are all metallic phases, and the N–N and Cd–N bonds are the strong covalent and ionic bond interactions, respectively. The charge transfer from the Cd atom plays an important role in the stability of the proposed structures.

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Determination of the stability and magnetic properties of Fe–Pd nitride using the generalised gradient approximation (GGA)

Cited by 26 publications

References 22 publications

Moderate Pressure Stabilized Pentazolate Cyclo-N₅^– Anion in Zn(N₅)₂ Salt

Moderate Pressure Stabilized Pentazolate Cyclo-N₅^– Anion in Zn(N₅)₂ Salt

Stability of Sulfur Nitrides: A First-Principles Study

New Cadmium–Nitrogen Compounds at High Pressures

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Determination of the stability and magnetic properties of Fe–Pd nitride using the generalised gradient approximation (GGA)

Cited by 26 publications

References 22 publications

Moderate Pressure Stabilized Pentazolate Cyclo-N5– Anion in Zn(N5)2 Salt

Moderate Pressure Stabilized Pentazolate Cyclo-N5– Anion in Zn(N5)2 Salt

Stability of Sulfur Nitrides: A First-Principles Study

New Cadmium–Nitrogen Compounds at High Pressures

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Moderate Pressure Stabilized Pentazolate Cyclo-N₅^– Anion in Zn(N₅)₂ Salt

Moderate Pressure Stabilized Pentazolate Cyclo-N₅^– Anion in Zn(N₅)₂ Salt