A systematic study of mechanical properties of tungsten alloys has been carded out using density function theory calculation.The influence of substitution of transition metal element (TM: Re, Ta,Hf, O
Recently, there has been a growing interest towards palladium complexes as modulators of pharmacological activity in pharmaceuticals.Such substances can increase the effect and re-duce the overall tox
Nearly 200 supercell models of TiAl, TiAl3, Ti3Al and Ti2AlNb alloys with substitution atoms are generated and calculated automatically with the Perl coding control.The site occupancy and alloying beh
Transition metal polyborides (e.g.tetraborides or triborides) with intriguing boron configurations offer a unique combination of excellent mechanical, superconducting, optical and thermoelectric prope
Magnesium oxide inclusions were act as heterogeneous nucleation sites for fine intragranular ferrite has been acknowledged as an effective way of grain refinement in steels[l].The nucleation of acicul
Magnesium alloys are potential candidates for the structural, automotive and aerospace applications due to their low density, high specific strength, and good castability, etc[1].However, some shortco
Through first-principles calculations, we proposed two main parameters of Esurf/ρ (ρ=N/S) and work function Ф to explain the mechanism of corrosion resistance of different crystallographic orientation
Artificial monolayer black phosphorus, the so-called phosphorene has attracted global interest with its distinguished anisotropic optoelectronic and electronic properties.Here, we unraveled the shear-
The empirical electronic theory (EET) of solids and molecules was established in 1978 by Ruihuang Yu.This theory can exhibit the systematic energy and electron distribution in real space, and its calc
The concurrent ferrite recrystallization and austenitic transformation during intercritical annealing of cold-rolled DP steels is investigated by cellular automaton (CA) modeling.The simulations provi