Results 1 to 10 of about 978,547 (222)
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
doaj +4 more sources
Automating first-principles phase diagram calculations [PDF]
Journal of Phase Equilibria, 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.
core +5 more sources
New ZrB$_2$ polymorphs: First-principles calculations [PDF]
Materials, 2020 Two new hypothetical zirconium diboride (ZrB2) polymorphs: (hP6-P63/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 ...
Maździarz, Marcin, Mościcki, Tomasz
core +3 more sources
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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First-principles calculations of quartz-coesite interfaces. [PDF]
J Appl CrystallogrAtomistic interface structures compatible with periodic boundary conditions for the strain-induced subsolidus martensitic transition between quartz and coesite have been investigated. We identified layers of atoms that remained unchanged in terms of neighbor interactions throughout the transformation.
Schaffrinna T, Milman V, Winkler B.
europepmc +3 more sources
HMX/NMP cocrystal explosive: first-principles calculations [PDF]
Journal of Molecular Modeling, 2021 Abstract The band structure, total density of states and atomic orbit projected density of states analysis were performed to investigate HMX/NMP cocrystal by using the first-principles calculations. Results show that the HMX/NMP cocrystal is equipped with a direct band gap and the interactions between HMX and NMP molecules are rather weak.
Yi-Hua Du +5 more
openaire +2 more sources
First-Principles Calculation of Transport Coefficients [PDF]
Physical Review Letters, 1998 four pages, including four ...
Alfe D, Gillan MJ
openaire +4 more sources
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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