First-principles calculations of structural,elastic and electronic properties of(TaNb)0.67(HfZrTi)0.33 high-entropy alloy under high pressure

To clarify the effect of pressure on a(TaNb)0.67(HfZrTi)0.33 alloy composed of a solid solution with a single body-centered-cubic crystal structure,we used first-principles calculations to theoretically investigate the structural,elastic,and electronic properties of this alloy at different pressures.The results show that the calculated equilibrium lattice parameters are consistent with the experimental results,and that the normalized structural parameters of lattice constants and volume decrease whereas the total enthalpy differenceΔE and elastic constants increase with increasing pressure.The(TaNb)0.67(HfZrTi)0.33 alloy exhibits mechanical stability at high pressures lower than 400 GPa.At high pressure,the bulk modulus B shows larger values than the shear modulus G,and the alloy exhibits an obvious anisotropic feature at pressures ranging from 30 to 70 GPa.Our analysis of the electronic structures reveals that the atomic orbitals are occupied by the electrons change due to the compression of the crystal lattices under the effect of high pressure,which results in a decrease in the total density of states and a wider electron energy level.This factor is favorable for zero resistance.

Parameters optimization design of quenching and partitioning for best combination between strength and ductility using orthogonal experimental design

Quenching and partitioning(Q&P)which provides a balance between toughness and strength is a promising heat treatment in iron and steel industry.However,there are three parameters(quenching temperature,partitioning temperature and partitioning time)which affect the properties dramatically.As a result,it remains a challenge to get the best parameters in a low-cost way for Q&P process.Here,the orthogonal experimental design combined with a local optimization was adopted to optimize the quenching and partitioning parameters of 65Si2MnWA steel.By using this method,the combination between strength and ductility was optimized;meanwhile,the number of experiments was reduced significantly.When treated by quenching at 180℃followed by partitioning at 330℃for 20 min,the steel reached the best combination between strength and ductility.In detail,the product of ultimate tensile strength and reduction in area was 1.36 times(from 64.9 to 88.8 GPa%)that treated by quenching and tempering.In addition,owing to the grain refinement,the strength and ductility increase simultaneously.Specifically,the reduction in area increased by 27.4%(from 35.8%to 45.6%)coupled with a little improvement in ultimate tensile strength(7.4%).

Modeling effects of alloying elements and heat treatment parameters on mechanical properties of hot die steel with back-propagation artificial neural network

Materials data deep-excavation is very important in materials genome exploration.In order to carry out materials data deep-excavation in hot die steels and obtain the relationships among alloying elements,heat treatment parameters and materials properties,a 11×12×12×4 back-propagation（BP）artificial neural network（ANN）was set up.Alloying element contents,quenching and tempering temperatures were selected as input;hardness,tensile and yield strength were set as output parameters.The ANN shows a high fitting precision.The effects of alloying elements and heat treatment parameters on the properties of hot die steel were studied using this model.The results indicate that high temperature hardness increases with increasing alloying element content of C,Si,Mo,W,Ni,V and Cr to a maximum value and decreases with further increase in alloying element content.The ANN also predicts that the high temperature hardness will decrease with increasing quenching temperature,and possess an optimal value with increasing tempering temperature.This model provides a new tool for novel hot die steel design.

Electronic structure and optical properties of non-metallic modified graphene:a first-principles study

In this paper,the electronic structure and stability of the intrinsic,B-,N-,Si-,S-doped graphene are studied based on first-principles calculations of density functional theory.Firstly,the intrinsic,B-,N-,Si-,S-doped graphene structures are optimized,and then the forming energy,band structure,density of states,differential charge density are analyzed and calculated.The results show that Band Si-doped systems are p-type doping,while N is n-type doping.By comparing the forming energy,it is found that N atoms are more easily doped in graphene.In addition,for B-,N-,Si-doped systems,it is found that the doping atoms will open the band gap,leading to a great change in the band structure of the doping system.Finally,we systematically study the optical properties of the different configurations.By comparison,it is found that the order of light sensitivity in the visible region is as follows:S-doped>Si-doped>pure>B-doped>N-doped.Our results will provide theoretical guidance for the stability and electronic structure of non-metallic doped graphene.