First principles calculations of structural, elastic, electronic properties of Ir3Zr with L12 structure under high pressure

Liu, Na; Wang, Xueye; Wan, Yali

doi:10.1016/j.matchemphys.2015.07.007

Cited by 13 publications

(4 citation statements)

References 42 publications

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“…Poisson’s ratio v also gives insights into the characteristics of bonding forces: for covalent materials, the value is 0.1, while for ionic materials, it is 0.25. For a central force solid, the value is between 0.25 and 0.5 Table shows our calculated values of v and indicates that for ScN 5 and Sc 4 N 3 , the interatomic force is central while for ScN, Sc 8 N 7 , and ScN 3 , it has ionic bonding characteristics.…”

Section: Resultsmentioning

confidence: 55%

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Prediction of Thermodynamically Stable Compounds of the Sc–N System under High Pressure

Aslam

Ding

2018

ACS Omega

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Materials under high pressure often exhibit unusual physical and chemical behaviors. We investigated the Sc–N system under high pressure in the range of 0–110 GPa using variable-composition methodology implemented in Universal Structure Predictor: Evolutionary Xtallograpgy (USPEX) in conjunction with Vienna Ab Initio Simulation Package (VASP). The calculation led to prediction of new thermodynamically stable compounds, Sc 4 N 3 , Sc 8 N 7 , ScN 3 , and ScN 5 , and also phase transition of ScN 5 from triclinic to monoclinic at 104 GPa. These results are important to understand the structure of Sc–N compounds under high pressure and their elastic and electronic properties.

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Section: Resultsmentioning

confidence: 55%

“…For a central force solid, the value is between 0.25 and 0.5. 38 Table 2 shows our calculated values of v and indicates that for ScN 5 and Sc 4 N 3 , the interatomic force is central while for ScN, Sc 8 N 7 , and ScN 3 , it has ionic bonding characteristics.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Prediction of Thermodynamically Stable Compounds of the Sc–N System under High Pressure

Aslam

Ding

2018

ACS Omega

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“…Poisson's ratio can provide information on the characteristics of bonding forces, and for centralforce solids, the value of n is between 0.25 and 0.5. 34 The obtained values are no smaller than the lower limit 0.25, which indicates that the interatomic forces in all the compounds are central.…”

Section: Resultsmentioning

confidence: 76%

Globally stable structures of Li_xZn (x = 1–4) compounds at high pressures

Zhang

Wei

et al. 2016

Phys. Chem. Chem. Phys.

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Pressure can change the properties of atoms and bonding patterns, leading to the synthesis of novel compounds with interesting properties. The intermetallic lithium-zinc (Li-Zn) compounds have attracted increasing attention because of their fascinating mechanical properties and widespread applications in rechargeable Li-ion batteries. Using the effective CALYPSO searching method in combination with first-principles calculations, we theoretically investigated the LixZn (x = 1-4) compounds at pressures of 0 to 100 GPa. We found several stable structures with a variety of stoichiometries and the phase diagram on the Li-rich side under high pressure. The electronic structures of these compounds reveal transferred charges from lithium to zinc mainly fill Zn 4p states and compounds with negatively charged Zn atoms are dramatic. We also calculated the elastic constants to discuss their mechanical properties. Our results enrich the crystal structures of the Li-Zn system and provide a further understanding of structural features and their properties.

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“…Table 1 Elastic constants for hexagonal Ti [16]. 𝐶𝐶 11 [10 9 N/m 2 ] 𝐶𝐶 12 [10 9 N/m 2 ] 𝐶𝐶 13 [10 9 N/m 2 ] 𝐶𝐶 33 [10 9 N/m 2 ] 𝐶𝐶 44 [10 9…”

Section: Phase Field Modelmentioning

confidence: 99%

Phase Field Simulation on the Surface Morphology of Cu/Ti Nano Thin Film

Xing

2021

MSF

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Cu/Ti binary thin film system has many applications for micro-/nano- electro mechanical systems (MEMS/NEMS), micro-electronics and optoelectronics. In nanoscale, the quality and many physical properties of nano thin films are strongly depended on its surface morphology. In the present paper the development of surface morphology of double layered Cu/Ti thin film heterostructure with different composition and thickness has been studied by using the phase field method. The developed method is based on solving Cahn-Hilliard equations of multi-order parameters with considering the interfacial energy and elastic energy. The simulation results show that the thickness of Ti layer and Cu layer in the double-layer thin film structure can affect the surface roughness. For the heterostructures with the Cu layer thickness was fixed at 20 nm, the surface roughness was found to vary from 0.608 nm to 0.712 nm, when the Ti layer thickness increased from 10 nm to 30 nm. The calculated surface morphology and roughness was similar to the experimentally measured values. It is believed that this simulation method is useful in designing multi-layered thin film structure for practical applications.

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First principles calculations of structural, elastic, electronic properties of Ir3Zr with L12 structure under high pressure

Cited by 13 publications

References 42 publications

Prediction of Thermodynamically Stable Compounds of the Sc–N System under High Pressure

Prediction of Thermodynamically Stable Compounds of the Sc–N System under High Pressure

Globally stable structures of Li_xZn (x = 1–4) compounds at high pressures

Phase Field Simulation on the Surface Morphology of Cu/Ti Nano Thin Film

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First principles calculations of structural, elastic, electronic properties of Ir3Zr with L12 structure under high pressure

Cited by 13 publications

References 42 publications

Prediction of Thermodynamically Stable Compounds of the Sc–N System under High Pressure

Prediction of Thermodynamically Stable Compounds of the Sc–N System under High Pressure

Globally stable structures of LixZn (x = 1–4) compounds at high pressures

Phase Field Simulation on the Surface Morphology of Cu/Ti Nano Thin Film

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Product

Resources

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Globally stable structures of Li_xZn (x = 1–4) compounds at high pressures