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On the basis of the pseudopotential plane-wave(PP-PW) method in combination with the local-density-functional theory(LDFT), complete stress-strain curves for the uniaxial loading and uniaxial deformation along the [001] and [111]…
Grain boundary (GB) segregation of solute atoms plays an important role in the microstructure and macroscopic mechanical properties of materials. The study of GB segregation of solute atoms using computational simulation has become one of…
We investigate grain boundaries (GBs) in the cubic inverse Heusler phase Fe$_2$CoGa by means of first principles calculations based on density functional theory. Besides the energetic stability, the analysis focuses on the magnetic…
We study the structures of the unstable Be isotopes with the theoretical method of antisymmetrized molecular dynamics. It is found that various structures of the excited states appear in the low-energy region of neutron-rich Be nuclei.…
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…
The stable existence of a six-$\alpha$ linear structure in highly excited states of $^{24}$Mg is studied based on a systematic Cranked Hartree-Fock calculation with various Skyrme-type interactions. Its stability is examined by allowing the…
The atomic structure and mechanical properties of the carbyne (monatomic linear chains), containing from 2 to 21 carbon atoms, are theoretically investigated by ab-initio methods. We demonstrate the existence of a stable cumulene-structure…
The phase stability of the various crystalline structures of the super-heavy element Copernicium was determined based on the first-principles calculations with different levels of the relativistic effects. We utilized the Darwin term,…
Strain-based theory on elastic instabilities is being widely employed for studying onset of plasticity, phase transition or melting in crystals. And size effects, observed in nano-materials or solids under dynamic loadings, needs to account…
Structures of light unstable nuclei, Li, Be, B, and C isotopes are systematically studied with a microscopic method of antisymmetrized molecular dynamics. The theoretical method is found to be very useful to study ground and excited states…
In the framework of the relativistic mean field model with Thomas-Fermi approximation, we study the structures of low density nuclear matter in a three-dimensional geometry with reflection symmetry. The numerical accuracy and efficiency are…
For atoms described by a 1-dimensional Friedrichs model we present the following result: pre-existing resonances, when subjected to a small constant electric field (DC Stark effect), are unstable in the weak field limit. In contrast,…
We have implemented non-collinear GGA and a generalized Bloch's theorem to simulate unconmensurate spiral arrangements of spins in a Density Functional Theory code based on localized wave functions. We have subsequently performed a thorough…
Novel ordered intermetallic compounds have stimulated much interest. Ru-Al alloys are a prominent class of high-temperature structural materials, but the experimentally reported crystal structure of the intermetallic Ru2Al5 phase remains…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Knowledge on structures and energetics of nanovoids is fundamental to understand defect evolution in metals. Yet there remain no reliable methods able to determine essential structural details or to provide accurate assessment of energetics…
Understanding the atomic structure and energetic stability of ferrite-cementite interfaces is essential for optimizing the mechanical performance of steels, especially under extreme conditions such as those encountered in nuclear fusion…
Ordered distributions of carbon and substitutional dopant (A) atoms over the sites of a graphene lattice and problem of their stability are considered theoretically. The ranges of values of interatomic-interaction parameters providing the…
In this work, polycrystalline NiCrGa half Heusler alloy, which is predicted to be half-metallic ferromagnet from first principles calculations, has been synthesized by arc meting technique and its structural, magnetic as well as the…
First-principles calculations of the effect of carbon coverage on the atomic, electronic and magnetic structure of nickel and iron substrates demonstrate insignificant changes in the interatomic distances and magnetic moments on the atoms…