Coevolutionary search for optimal materials in the space of all possible compounds

Over the past decade,evolutionary algorithms,data mining,and other methods showed great success in solving the main problem of theoretical crystallography:finding the stable structure for a given chemical composition.Here,we develop a method that addresses the central problem of computational materials science:the prediction of material(s),among all possible combinations of all elements,that possess the best combination of target properties.

Effects of N on Electronic and Mechanical Properties of H-Type SiC

Structural, electronic and mechanical properties of the nH-SiC （n = 2, 4, 6, 8 and 10） polytypes are calculated by using the first-principles calculations based on the density-functional theory approach. The optimized lattice parameters of nH-SiC are in good agreement with the experimental data. The mechanical properties, including elastic constants, bulk modulus, Young＇s modulus, shear modulus and Poisson＇s ratio, are calculated. The analysis of elastic properties indicates that the effects of n on the mechanical properties of the five nil-SiC structures have no difference. The indirect band gap relationship for the live polytypes is Ebg2H 〉 Ebg4H 〉 Ebg6H 〉 Ebg10H 〉 EbgsH.

COPEX:co-evolutionary crystal structure prediction algorithm for complex systems

Crystal structure prediction has been widely used to accelerate the discovery of new materials in recent years.Up to this day,it remains a challenge to predict the stable stoichiometries and structures of ternary or more complex systems due to the explosive increase of the size of the chemical and configurational space.Numerous novel materials with a series of unique characteristics are expected to be found in this virgin territory while new algorithms to predict crystal structures in complex systems are urgently called for.Inspired by co-evolution in biology,here we propose a co-evolutionary algorithm,which we name COPEX,and which is based on the well-known evolutionary algorithm USPEX.Within this proposed algorithm,a few USPEX calculations for ternary systems and multiple for energetically-favored pseudobinary or fixed-composition systems are carried out in parallel,and coevolution is achieved by sharing structural information on the fittest individuals among different USPEX sub-processes during the joint evolution.We have applied the algorithm to W–Cr–B,Mg–Si–O,and Hf–Ta–C,three very different systems,and many ternary compounds have been identified.Our results clearly demonstrate that the COPEX algorithm combines efficiency and reliability even for complex systems.

First-principles study of structure,mechanical and optical properties of La-and Sc-doped Y2O3

The electronic,mechanical and optical properties of La-and Sc-doped Y2O3 were investigated using firstprinciples calculations.Two doping sites of Sc and La in Y2O3 were modeled.The calculated values of the energy of formation show that the most energetically favorable site for a La atom in Y2O3 is a d-site Y atom,while for Sc a b-site Y atom is the more stable position.The calculated band gap shows a slight decrease with increasing La or Sc concentration.The calculated results for the mechanical and optical properties of Y(2-x)RxO3(R=Sc or La,0<x≤0.1875)show that La-or Sc-doped Y2O3 would have enhanced strength,and thus an ability of resisting external shocks,and increased hardness and mechanical toughness.These improved mechanical properties are achieved without sacrificing the optical properties of the doped compounds.So the doping of La or Sc in Y2O3 is permissible in the preparation of Y2O3 transparent ceramics,of course,doping of La or Sc will benefit the sintering of transparent ceramics.

Additive manufacturing alumina components with lattice structures by digital light processing technique

Digital light processing technique was applied to manufacture alumina ceramic parts with two types of lattice structure units, i.e. vertex interconnect structure and edge structure. The internal porosity of the unit is 40%. The printed parts were sintered and the grain size is about 1.1 μm. The bending strength of the vertex interconnect structure is much larger than that of the edge structure. Materials genome initiative(MGI) aims to digital design and intelligent manufacture for advanced components. This research shows us an example to achieve this goal.

Structural, phonon, mechanical, optical, and thermodynamic properties of stable β-La_2S_3 from first-principles calculations

The band structures,density of states,phonon,optical properties,and thermodynamic properties of β-La_2S_3 were calculated from first-principles using the plane-wave pseudopotential method.First,the structures were fully relaxed through the first-principles method.Then,the zone-center phonon-mode frequencies were evaluated within the framework of density functional perturbation theory.Properties related to the structure,phonons,optics,elastic constants,and thermodynamics of β-La_2S_3 were reported.The dielectric function,refractive index,absorption coefficient,extinction coefficient,infrared（IR） reflectance,energy,heat capacity,and Debye temperature spectra were also given β-La_2S_3 was a direct-gap semiconductor,and calculation indicated that its energy gap was 0.191 eV.From the phonon spectra,it could be concluded that the lattice dynamics were stable.A strong IR reflection occurred in a range of 0-1000 nm,arising from several strong IR-active modes,resulting in poor transmission properties.Relatively good transmission properties were observed in the range above 2000 nm,with low reflectivity and dissipation due to the absence of IR-active or weak modes.

First-principles study of electronic structure and optical properties of Er:Lu_(2)O_(3)

In the present computational study,we found that Er:Lu_(2)O_(3)materials have promise for application in laser applications.The crystal structure and the electronic and optical properties of Er:Lu_(2)O_(3)materials were studied using first-principle calculations under the framework of density functional theory.Based on the experimental and calculated results,the structure of Lu_(2)O_(3)was established.The calculated results show that doping by Er^(3+)can effectively improve its absorption coefficient in the ultraviolet region and improve the static dielectric constant of Lu_(2)O_(3).As the doping concentration of Er^(3+)increases,the energy of the valence band electrons excited to the conduction band decreases,and the transition is more likely to occur.The absorption coefficient,reflectance,and electron energy loss spectroscopy are bathochromic shifted.The Lu_(2-x)Er_(x)O_(3)(0<x<0.09375)system still retains a low absorption coefficient reflectance in the mid-infrared and visible regions.Our calculations therefore show that rare earth doping can effectively regulate the electronic structure and optical properties of Lu_(2)O_(3).

Crystal and electronic structure engineering of tin monoxide by external pressure

Although tin monoxide (SnO) is an interesting compound due to its p-type conductivity,a widespread application of SnO has been limited by its narrow band gap of 0.7 eV.In this work,we theoretically investigate the structural and electronic properties of several SnO phases under high pressures through employing van der Waals (vdW) functionals.Our calculations reveal that a metastable SnO (β-SnO),which possesses space group P2_(1)/c and a wide band gap of 1.9 eV,is more stable than α-SnO at pressures higher than 80 GPa.Moreover,a stable (space group P2/c) and a metastable (space group Pnma) phases of SnO appear at pressures higher than 120 GPa.Energy and topological analyses show that P2/c-SnO has a high possibility to directly transform to β-SnO at around 120 GPa.Our work also reveals that β-SnO is a necessary intermediate state between high-pressure phase Pnma-SnO and low-pressure phase α-SnO for the phase transition path Pnma-SnO →β-SnO →α-SnO.Two phase transition analyses indicate that there is a high possibility to synthesize β-SnO under high-pressure conditions and have it remain stable under normal pressure.Finally,our study reveals that the conductive property of β-SnO can be engineered in a low-pressure range (0-9 GPa)through a semiconductor-to-metal transition,while maintaining transparency in the visible light range.