Calculations of the thermal expansion, cohesive energy and thermodynamic stability of a Van der Waals crystal - fullerene C60

Zubov, V. I.; Tretiakov, N.P.; Rabelo, J. N. Teixeira; Ortiz, J.F. Sanchez

doi:10.1016/0375-9601(94)91288-2

Cited by 69 publications

(28 citation statements)

References 23 publications

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“…Negative formation energies usually indicate an exothermic process. Furthermore, the bigger the formation energy is, the stronger alloying ability is [23]. The calculated energies of Al, Cu, and Zr in their respective crystals are −3.696 eV, −3.728 eV, −8.457 eV.…”

Section: Methodsmentioning

confidence: 98%

“…From It is known that the stability of crystal structure is correlated to its cohesive energy [23], which is often dened as the work which is needed when crystal is decomposed into the single atom. Hence, the bigger the cohesive energy is, the more stable the crystal structure is [23]. In the present study, the cohesive energies (E coh ) of AlCu 3 , AlCu 2 Zr and AlZr 3 crystal cells can be calculated by…”

Section: Methodsmentioning

confidence: 99%

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Elastic Properties, Mechanical Stability, and State Densities of Aluminnides

2013

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First-principles calculations were performed to study on alloying stability, electronic structure, and mechanical properties of Al-based intermetallic compounds. The results show that the lattice parameters obtained after full relaxation of crystalline cells are consistent with experimental data. The calculation of cohesive energies indicated that the structure stability of these Al-based intermetallics will become higher with increasing Zr element in crystal. The calculations of formation energies showed that AlCu2Zr has the strongest alloying ability, followed by AlZr3 and nally the AlCu3. Further analysis nds out that single-crystal elastic constants at zero-pressure satisfy the requirement of mechanical stability for cubic crystals. The calculations on the ratio of bulk modulus to shear modulus reveal that AlCu2Zr can exhibit a good ductility, followed by AlCu3, whereas AlZr3 can have a poor ductility; however, for stiness, these intermetallics show a converse order. The calculations on Poisson's ratio show that AlCu3 is much more anisotropic than the other two intermetallics. In addition, calculations on densities of states indicates that the valence bonds of these intermetallics are attributed to the valence electrons of Cu 3d states for AlCu3, Cu 3d and Zr 4d states for AlCu2Zr, and Al 3s, Zr 5s and 4d states for AlZr3, respectively; in particular, the electronic structure of the AlZr3 shows the strongest hybridization, leading to the worst ductility.

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Section: Methodsmentioning

confidence: 98%

Section: Methodsmentioning

confidence: 99%

Elastic Properties, Mechanical Stability, and State Densities of Aluminnides

2013

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“…The more negative the cohesive energy, the more stable the crystal structure [19]. The calculated results of cohesive energy are listed in Table 1.…”

mentioning

confidence: 99%

“…The stability of a crystal structure is correlated to its cohesive energy [19], and cohesive energy is often defined as the work which is needed when a crystal decomposes into a single atom. In this work, cohesive energies are calculated as follows:…”

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confidence: 99%

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Elastic properties and electronic structures of MgCe intermetallic compounds from first‐principles calculations

Wang

et al. 2011

Physica Status Solidi (b)

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First-principles calculations have been carried out to investigate the elastic properties and electronic structures of the main binary Mg-Ce phases MgCe, Mg 2 Ce, and Mg 3 Ce. The optimized equilibrium lattice constants are in agreement with the available experimental values, and the structural stability of MgCe, Mg 2 Ce, and Mg 3 Ce is studied from the calculated heat of formation and cohesive energy. The elastic constants C ij of these phases are calculated; then the bulk modulus, shear modulus, Young's modulus, Cauchy pressure, and the ratio of bulk to shear modulus B/G are further investigated. The obtained results indicate that Mg 2 Ce has the best ductility and plasticity, while Mg 3 Ce is the hardest and the most brittle among the three Mg-Ce phases. The density of states (DOSs) and charge density distribution of the Mg-Ce phases are also calculated to reveal the underlying mechanism for the structural stability and elastic properties of these Mg-Ce phases.

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First‐principles calculations on LaX₃ (X: Sb, Sn) as electrode material for lithium‐ion batteries

Sharma,

Matth,

Pal

et al. 2024

Energy Storage

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Using first‐principle calculations, we investigate the rare‐earth intermetallic compound LaX3 (X = Sb and Sn) as a cathode material for rechargeable lithium‐ion batteries (LIBs). The calculations have been performed to look into the stability of the structure and the electronic properties of host LaX3 as well as its lithiated phases, LixLa1−xX3 (0 < x ≤ 1). In this study, we have observed a structural phase transformation of these intermetallic compounds from a cubic to a tetragonal structure upon lithiation to host structure. The ground state energy is calculated using the WIEN2k package to determine the structure stability and volume change due to lithium addition, which is further used to calculate the formation energy, open circuit voltage (OCV), and lithium‐ion storage capacity. The equilibrium structural parameters for all the phases are determined by achieving a total energy convergence of 10−4 Ry. The estimated band structure along high‐symmetry lines in the first Brillouin zone and the total as well as partial density of states demonstrate unequivocally that the addition of lithium does not change the metallic nature of these electrode materials. We have also calculated the theoretical lithium‐ion storage capacity and OCV for all the compounds. Despite a higher value for OCV larger than 5 V, many of the investigated materials could not be found suitable from a synthesis point of view due to positive formation energies. The formation energy calculation shows that LaSb3, with a 50% concentration of Li, is the most stable compound out of those investigated here. The calculated OCV for Li0.5La0.5Sb3 is 4.27 V. This is substantially higher than the value obtained up to this point for LIBs, which ranges from 3.20 to 3.65 V/cell. These improved results related to the most stable alloy (Li0.5La0.5Sb3) investigated in this work indicate that it is necessary to check the experimental feasibility of its synthesis and actual device performance.

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Calculations of the thermal expansion, cohesive energy and thermodynamic stability of a Van der Waals crystal - fullerene C60

Cited by 69 publications

References 23 publications

Elastic Properties, Mechanical Stability, and State Densities of Aluminnides

Elastic Properties, Mechanical Stability, and State Densities of Aluminnides

Elastic properties and electronic structures of MgCe intermetallic compounds from first‐principles calculations

First‐principles calculations on LaX₃ (X: Sb, Sn) as electrode material for lithium‐ion batteries

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Calculations of the thermal expansion, cohesive energy and thermodynamic stability of a Van der Waals crystal - fullerene C60

Cited by 69 publications

References 23 publications

Elastic Properties, Mechanical Stability, and State Densities of Aluminnides

Elastic Properties, Mechanical Stability, and State Densities of Aluminnides

Elastic properties and electronic structures of MgCe intermetallic compounds from first‐principles calculations

First‐principles calculations on LaX3 (X: Sb, Sn) as electrode material for lithium‐ion batteries

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First‐principles calculations on LaX₃ (X: Sb, Sn) as electrode material for lithium‐ion batteries