【摘 要】
：
The interaction of point defects(interstitial atoms and vacancy)in both BCC Fe and FCC Fe lattices were investigated by first-principles calculations.The go
【机 构】
：
FacultyofMaterialScienceandEngineering,KunmingUniversityofScienceandTechnology,Kunming650093,People
【出 处】
：
第八届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
The interaction of point defects(interstitial atoms and vacancy)in both BCC Fe and FCC Fe lattices were investigated by first-principles calculations.The goals were to find the equilibrium separation of two interstitial atoms in the iron lattice and to establish the maximum trapping capacity of a mono-vacancy in the iron lattice.Based on our study,the equilibrium separation values of C–C,B–B and C–B were about 5.31((A))in the BCC Fe lattice.In the FCC Fe lattice,the equilibrium separation of C–C,B–B and C–B was about 6.42((A)).A mono-vacancy is shown to be capable of steady trapping as many as 3 atoms to form VXn(X = C/B,n = 0,1,2,and 3)and VCB,VC2B and VCB2 complexes in the BCC Fe lattice.For the FCC Fe lattice,it is energetically favorable for a mono-vacancy to accommodate 2 C atoms,3 B atoms,2 C atoms and 1 B atoms,1 C atoms and 2 B atoms,and 1 C atoms and 3 B atoms to form VC2,VB3,VC2B,VCB2 and VCB3 clusters,respectively.However,when four interstitial atoms are in the same plane and occupy the nearest interstitial sites around the vacancy,they can also form VC4,VB4,VC2B2 and VCB3 in the BCC Fe lattice and VB4 and VC2B2 in the FCC Fe lattice.Moreover,we also found that the trapping ability of a vacancy is stronger in BCC Fe than in FCC Fe.These results are in good agreement with the available calculations and experiments results.
其他文献
Highly ordered polymer composites of layered graphene/graphene oxide(GO)sheets,i.e.graphene/GO paper,are attractive candidates for novel structural and func
The mechanical properties,electronic structure and thermodynamic properties of the Mo2XB2 and MoX2B4(X=Fe,Co,Ni)ternary borides were calculated by first-pri
The thermodynamic stability and mechanical properties of Mo–B and W–B binary compounds are investigated by first principles calculations and compared with
A recently experimental discovered(Cheng et al.,Phys.Rev.Lett.114,117001(2015))of superconductivity on the border of long-range magnetic order in the itiner
The equilibrium crystal structures,stability,elastic properties,hardness and electronic structures of Fe–P binary compounds(Fe3P,Fe2P,o-FeP-1,o-FeP-2,FeP2,
Anion exchange membranes(AEMs),which plays an important role in many fields,has been extensively researched.Being used as solid electrolyte,the conductivities a
Density functional theory(DFT)calculations and molecular dynamic(MD)simulations were performed to investigate the capability of graphene membranes with H-pa
Sluggish diffusion is very important in high entropy alloys,especially in elevated temperature application.However,the diffusion behavior is difficult in hi
The optimized structure,chemical bonding characteristics,elastic and thermal properties of Fe6W6C are investigated by the first principle calculations with
Organic-inorganic hybrid perovskites are key materials for high efficiency solid-state solar cells.Different halide elements in perovskite show diverse prop