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First-principles calculations on dislocations in MgO [PDF]
Science and Technology of Advanced MaterialsWhile ceramic materials are widely used in our society, their understanding of the plasticity is not fully understood. MgO is one of the prototypical ceramics, extensively investigated experimentally and theoretically. However, there is still controversy
Shin Kiyohara +2 more
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Numerical inductance calculations based on first principles. [PDF]
PLoS ONE, 2014 A method of calculating inductances based on first principles is presented, which has the advantage over the more popular simulators in that fundamental formulas are explicitly used so that a deeper understanding of the inductance calculation is obtained
Lisa F Shatz, Craig W Christensen
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Condensed Matter Physics, 2020 We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data, and its ...
B.G. del Rio +4 more
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Effects of alloying elements on elastic properties of Al by first-principles calculations [PDF]
Journal of Mining and Metallurgy. Section B: Metallurgy, 2014 The effects of alloying elements (Co, Cu, Fe, Ge, Hf, Mg, Mn, Ni, Si, Sr, Ti, V, Y, Zn, and Zr) on elastic properties of Al have been investigated using first-principles calculations within the generalized gradient approximation.
Wang J. +4 more
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Stable ferromagnetism and high Curie temperature in VGe2N4
New Journal of Physics, 2022 The discovery of monolayer MA _2 Z _4 (M = transition metals; A = IVA elements; Z = VA elements) [Hong et al 2020 Science 369 670] family has led another advance for facilitating and harnessing magnetism in low-dimensional materials. However, only Cr and
Yingmei Li, Yong Liu
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New Journal of Physics, 2022 First-principles calculations were performed to study the effect of uniaxial strain on the electronic properties of α -Te nanotubes (NTs) of different configurations and tube sizes.
Riyi Yang +6 more
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Results in Physics, 2023 Bispentazole (N10) is one of the recently-found full-nitrogen energetic materials, which have remarkable performance in the pursuit of higher energy and greener explosive.
Han Qin +6 more
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First–Principles Calculations of Band Offsets in GaAs/AlAs System [PDF]
Progress in Physics of Applied Materials, 2022 The lattice-matched system (GaAs)n/(AlAs)n superlattice is calculated for two different values of n=3 and 6 within ab initio pseudopotential density-functional theory using Quantum Espresso package of program exploiting the ultra-soft atomic ...
Seiyed Hamid Reza Shojaei +1 more
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Condensed Matter Physics, 2023 We report a study on the static and dynamic properties of several liquid 5d transition metals at thermodynamic conditions near their respective melting points. This is performed by resorting to ab initio molecular dynamics simulations in the framework of
D. J. González , L. E. González
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Automating first-principles phase diagram calculations [PDF]
, 2002 Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a “virtual laboratory,” where materials could be designed from first principles without relying on experimental input.
Ceder, G., van de Walle, A.
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