Results 21 to 30 of about 15,550,123 (259)
First-principles calculation of femtosecond symmetry-breaking atomic forces in photoexcited Bismuth [PDF]
, 2015 We present a first-principles method for the calculation of the polarization-dependent atomic forces resulting from optical excitation in a solid. We calculate the induced force driving the E-g phonon mode in bismuth immediately after absorption of ...
Fahy, Stephen B., Murray, Éamonn D.
core +1 more source
First-principles calculations on dislocations in MgO
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 +1 more source
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
doaj +1 more source
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
doaj +1 more source
First-principles calculation of core-level binding energy shift in surface chemical processes
, 2010 Combined with third generation synchrotron radiation light sources, X-ray photoelectron spectroscopy (XPS) with higher energy resolution, brilliance, enhanced surface sensitivity and photoemission cross section in real time found extensive applications ...
Ma XiuFang +4 more
core +1 more source
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
doaj +1 more source
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
doaj +1 more source
First-Principles Electronic-Structure Study of Graphene Decorated with 4d-Transition Atoms
Crystals, 2020 Adsorption configurations, electronic structures and net spins of graphene adsorbing 4d transition atoms are calculated by first-principles calculations to explore the magnetic modification of decorating metal atoms on graphene. Y, Zr and Nb atoms can be
Ran Hu, Wei-Chao Zhang, Wei-Feng Sun
doaj +1 more source
Crystals, 2023 In order to study the strengthening effect of Mg–X (X = Zn, Ag) alloys, solid solution structures of Mg54, Mg53X1 and Mg52X2 (X = Zn, Ag) with atomic contents of 1.8 at.% and 3.7 at.% were established, respectively.
Yan Gao +4 more
doaj +1 more source
First principles calculation of lithium-phosphorus co-doped diamond
Condensed Matter Physics, 2013 We calculate the density of states (DOS) and the Mulliken population of the diamond and the co-doped diamonds with different concentrations of lithium (Li) and phosphorus (P) by the method of the density functional theory, and analyze the bonding ...
Q.Y. Shao, G.W. Wang, J. Zhang, K.G. Zhu
doaj +1 more source