Results 31 to 40 of about 1,130,237 (294)

Understanding Room-Temperature Ductility of Bcc Refractory Alloys from Their Atomistic-Level Features

Metals
Many 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

First-Principles Calculation for the Influence of C and O on the Mechanical Properties of γ-TiAl Alloy at High Temperature

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

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, Yanni Zhang, Yanbing Ren, Miaomiao Wang, Zhiyong Zhang, Wu Zhao, Junfeng Yan, Chunxue Zhai, Jiangni Yun   +8 more
doaj   +1 more source

Investigation on Structural, Tensile Properties and Electronic of Mg–X (X = Zn, Ag) Alloys by the First-Principles Method

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, Wenjiang Feng, Chuang Wu, Lu Feng, Xiuyan Chen   +4 more
doaj   +1 more source

First-principles calculation of transition-metal impurities in LaFeAsO

, 2010
We present a systematic ab initio study based on density-functional calculations to understand impurity effects in iron-based superconductors. Effective tight-binding Hamiltonians for the d-bands of LaFeAsO with various transition-metal impurities such ...
Arita, Ryotaro, Ikeda, Hiroaki, Nakamura, Kazuma   +2 more
core   +1 more source

First-principles calculation of the thermal properties of silver

, 1998
The thermal properties of silver are calculated within the quasi-harmonic approximation, by using phonon dispersions from density-functional perturbation theory, and the pseudopotential plane-wave method.
A. A. Maradudin, A. A. Quong, A. Fleszar, C. H. Xu, C. Kittel, D. M. Ceperley, F. D. Murnaghan, G. D. Barrera, H. Ibach, H. J. Monkhorst, J. D. Althoff, J. P. Perdew, Jianjun Xie, K. A. Gschneider, Jr., L. Kleinman, M. Methfessel, Matthias Scheffler, P. Brüsch, P. Giannozzi, P. Pavone, P. Pavone, R. Car, R. E. Allen, S. Baroni, S. Biernacki, S. M. Foiles, S. Narasimhan, Stefano Baroni, Stefano de Gironcoli, W. Drexel, X. Gonze   +30 more
core   +1 more source

Calculation of the Anisotropic Coefficients of Thermal Expansion: A First-Principles Approach [PDF]

, 2019
Predictions of the anisotropic coefficients of thermal expansion are needed to not only compare to experimental measurement, but also as input for macroscopic modeling of devices which operate over a large temperature range.
Løvvik, Ole M., Pike, Nicholas A.
core   +2 more sources

First-Principles Calculation of Local Atomic Polarizabilities [PDF]

The Journal of Physical Chemistry A, 2007
Common methods of determining atomic polarizabilities suffer from the inclusion of nonlocal effects such as charge polarization. A new method is described for determining fully ab initio atomic polarizabilities based on calculating the response of atomic multipoles to the local electrostatic potential.
T C, Lillestolen, R J, Wheatley
openaire   +2 more sources

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

Toward a First-Principles Calculation of Electroweak Box Diagrams

, 2019
We derive a Feynman-Hellmann theorem relating the second-order nucleon energy shift resulting from the introduction of periodic source terms of electromagnetic and isovector axial currents to the parity-odd nucleon structure function $F_3^N$.
Meißner, Ulf-G., Seng, Chien-Yeah
core   +1 more source