Results 31 to 40 of about 1,127,823 (295)

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 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

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

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

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

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

Calculation of solubility in titanium alloys from first-principles

, 2009
We present an approach to calculate the atomic bulk solubility in binary alloys based on the statistical-thermodynamic theory of dilute lattice gas. The model considers all the appropriate ground states of the alloy and results in a simple Arrhenius-type
Akbarzadeh, Bligaard, Blochl, Calandra, Cava, Ceder, Ceder, Chen, Chepulskii, Clouet, Curtarolo, Curtarolo, Curtarolo, de Fontaine, Fischer, Friedel, Hart, Harutyunyan, Johannesson, Kolmogorov, Kolmogorov, Kolmogorov, Korzhavyi, Kresse, Krivoglaz, Matysina, Mishin, Mishin, Morgan, Perdew, Persson, Roman V. Chepulskii, Siegel, Singh, Stefano Curtarolo, Stucke, van de Walle, Van der Ven, Villars, Wagner, Wolverton, Xu   +41 more
core   +1 more source