Zobrazeno 1 - 10
of 23
pro vyhledávání: '"Zhen-Wei Niu"'
First-principles investigations on elasticity properties of FeSi under high pressure and temperature
Publikováno v:
Physica B: Condensed Matter. 557:82-87
Taking into account the influence of temperature, we investigated the thermoelasticity properties of FeSi under high pressure. The obtained relationship of pressure and volume agrees well with the experimental data at high pressures. We found the ani
Publikováno v:
Journal of Alloys and Compounds. 765:271-277
Recently the finding of a new iron oxide pyrite-type FeO2 is reported to be involved in the oxygen cycles occurred in Earth's mantle. Understanding of the stability of FeO2 at high pressures will be critical to model the cyclical process of oxygen in
Publikováno v:
Computational Materials Science. 144:32-35
Considering the phonon-phonon interactions, the temperature-dependent phonon dispersion curves of bcc and fcc W are derived at high pressures. Both the fcc and bcc phases are dynamically stable in a wide range of pressures and temperatures. The bcc-f
Publikováno v:
Journal of Physics and Chemistry of Solids. 154:110077
The elastic constants and the elastic anisotropy in hexagonal close-packed Fe–Ni alloys have been investigated at high pressures by plane-wave density functional calculations within the generalized gradient approximation and the Monte Carlo special
Publikováno v:
Journal of Alloys and Compounds. 719:42-46
The pyrite-type FeO2 was proposed recently as a new structure that exists in the deep Earth. Taking into account the influence of temperature, we investigated the stability and elastic properties of pyrite-type FeO2 under high pressure. The obtained
Autor:
Ling-Cang Cai, Zhen-Wei Niu
Publikováno v:
Computational Materials Science. 125:100-104
To address the temperature-induced stabilization of different phases, we studied some special structures of ordered Ni-Fe alloys by applying the recently developed self-consistent ab initio lattice dynamics approach. A simple but efficient scheme was
Publikováno v:
Journal of Chemical Physics; 2015, Vol. 142 Issue 1, p1-6, 6p, 1 Chart, 5 Graphs
Publikováno v:
Physics of the Earth and Planetary Interiors. 248:12-19
The stability of iron has been reevaluated by a simple but accurate scheme. A combination of self-consistent ab initio lattice dynamics (SCAILD) and the long-wave limit approximation has been applied to investigate the elastic properties of iron at i
Publikováno v:
Physics Letters A. 384:126598
The atomistic mechanism for the structure conversion of FeSi from B20 to B2 phase at high pressures is a long-standing problem in Fe-Si system. Here we explore the atomistic mechanism about this intriguing structure conversion by first-principle calc
Publikováno v:
International Journal of Modern Physics B. 34:2050119
Iron silicides provide extensive applications in functional device and earth science. Very little is known about these alloys at high pressures and temperatures. Here, combining swarm-intelligence-based structure prediction methodology and quasi-harm