Results 21 to 30 of about 153,676 (265)
Metals, 2021 The formation of Zn and Mg segregations at a tilt Σ5{013} grain boundary (GB) in Al and the effects of these solutes on deformation behavior of polycrystalline Al were investigated using ab initio total energy calculations. Using a step-by-step modeling
Andrey Kuznetsov +3 more
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New Zirconium Diboride Polymorphs—First-Principles Calculations [PDF]
Materials, 2020 Two new hypothetical zirconium diboride (ZrB 2 ) polymorphs: (hP6-P6 3 /mmc-space group, no. 194) and (oP6-Pmmn-space group, no. 59), were thoroughly studied under the first-principles density functional theory calculations from the structural, mechanical and thermodynamic properties point of view.
Marcin Maździarz, Tomasz Mościcki
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Theoretical Study on Thermoelectric Properties and Doping Regulation of Mg3X2 (X = As, Sb, Bi)
Metals, 2021 For searching both high-performances and better fits for near-room temperature thermoelectric materials, we here carried out a theoretical study on thermoelectric properties and doping regulation of Mg3X2 (X = As, Sb, Bi) by the combined method of first ...
Xiaofang Wang +3 more
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Crystals, 2023 Doping is an important method to modulate the physical and chemical properties of two-dimensional materials. By substitutional doping, different group IV–VI atoms are doped in GeSe monolayers to compose the doped models, of which the effects are ...
Hao Ni +6 more
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Crystals, 2018 Transferable, low-stress gallium nitride grown on graphene for flexible lighting or display applications may enable next-generation optoelectronic devices. However, the growth of gallium nitride on graphene is challenging.
Han Yan +4 more
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First principles calculation of Manganese based half Heusler compounds
East European Journal of Physics, 2020 The Half-Heusler compounds exhibit a diverse range of tuneable properties including half-metallic ferromagnetism topological insulator, solar cells and thermoelectric converters.
Lalit Mohan +4 more
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Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics
Entropy, 2013 Ab initio molecular dynamics simulations were performed to investigate the elasticity of cubic CaSiO3 perovskite at high pressure and temperature. All three independent elastic constants for cubic CaSiO3 perovskite, C11, C12, and C44, were calculated ...
Shigeaki Ono
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MetalsMany bcc refractory alloys show excellent high-temperature mechanical properties, while their fabricability can be limited by brittleness near room temperature.
Jiayi Yan, Cheng Fu
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Metals, 2019 The elastic constants of temperature dependence, thermal expansion coefficient and phonon dispersion relations of γ-TiAl doped with C/O have been investigated using first-principles calculations in order to gain insight into the mechanical ...
Jiahua Wang, Yong Lu, Xiaohong Shao
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NO gas adsorption properties of MoS2 from monolayer to trilayer: a first-principles study
Materials Research Express, 2021 The NO gas adsorption properties of the monolayer, bilayer and trilayer MoS _2 has been studied based on the first-principles calculation. The interaction between NO and MoS _2 layers is weak physical adsorption, which is evidenced by the large distance (
Zhaohua Wang +8 more
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