CN109406737A - A kind of BN investigation of materials method - Google Patents
A kind of BN investigation of materials method Download PDFInfo
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- CN109406737A CN109406737A CN201811572848.6A CN201811572848A CN109406737A CN 109406737 A CN109406737 A CN 109406737A CN 201811572848 A CN201811572848 A CN 201811572848A CN 109406737 A CN109406737 A CN 109406737A
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Abstract
The purpose of the present invention is to provide a kind of BN investigation of materials method, BN material Hex- (BN)12Using the castep program bag based on density functional theory, using based on PBE generalized gradient approximation exchange correlation functional, scheme optimization atomic coordinates and lattice constant are minimized using BFGS, in order to confirm dynamic (dynamical) stability, the band structure of phonon is calculated with the method that the linear and nonlinear of castep program bag responds, since traditional GGA method usually underestimates band gap, more accurate HSE06 exchange function in castep is used again, and the calculating of elastic constant uses Hooke's law σi=Cijεj, Chen ' s and Gao ' s hardness calculation model is respectively adopted in Young's modulus and modulus of shearing Voigt-Reuss-Hill method, hardness.
Description
Technical field
The invention belongs to materialogy technical fields, are related to a kind of BN investigation of materials method.
Background technique
Based on a kind of new BN material Hex- (BN)12, the sp with identical quantity2And sp3Hybridized atom, study sp2With
sp3Influence of the hybrid bond to structure, mechanics and Electronic Performance；
Summary of the invention
The purpose of the present invention is to provide a kind of BN investigation of materials methods, the technical scheme adopted by the invention is that BN material
Hex-(BN)12, using the castep program bag based on density functional theory, using based on PBE generalized gradient approximation exchange correlation
Functional minimizes scheme optimization atomic coordinates and lattice constant using BFGS, and total energy, maximum is respectively set in the precision of structure optimization
Ion displacement, maximum, force and maximum ion Herman-Fei Manli are 5 × 10-6eV atom-1,0.02GPa andIn order to confirm dynamic (dynamical) stability, calculated with the corresponding method of the linear and nonlinear of castep program bag
The band structure of phonon since traditional GGA method usually underestimates band gap, and uses more accurate HSE06 exchange in castep
Functional.The calculating of elastic constant uses Hooke's law σi=Cijεj, Young's modulus and modulus of shearing Voigt-Reuss-
Chen ' s and Gao ' s hardness calculation model is respectively adopted in Hill method, hardness.
Further, based on equilibrium state structure, the power that a column gradually increase is applied on BN material, to analyze structure
Response to power, in the setting of each step, the desired target components of stress are set to certain value, and other components are kept
It is zero, while decontrols lattice basic vector and atom site and obtaining final structure and corresponding stress to optimize, by this method,
Obtain ideal tensile strength when structure collapses.In order to obtain the relative stability of the BN phase, calculate cohesive energy, and with it is several
The BN phase known compares.Cohesive energy is by equation: Ecoh=(nEB+nEN-E(BN)n)/n is obtained, wherein EB, ENAnd E(BN)nPoint
It is not the gross energy of single B atom, N atom and (BN) n molecule, n here is equal to 12.
Further, BN material Hex- (BN)12With different bond distances and bond angle, the reason is that different in one B and N atom
Hybridized orbit para-linkage has a major impact, although they have ion characteristic second, B-N key is inherently covalent.
Different bond distances and bond angle is that the energy stability of the structure is lower than the one of the major reasons of c-BN and w-BN.
Further, BN material Hex- (BN)12The hardness of structure is estimated between 33-40GPa, under external force, the structure
The sequence of key fracture is sp3-sp3,sp2-sp3, and sp2-sp2, the calculated result of GGA and HES06 shows that the structure is that have
3.21/4.42eV the semiconductor of indirect band gap, the electronic state near Fermi surface is mainly from sp2The atom of hydridization.Pass through research
Hex-(BN)12With common several BN structures, sp is found3The contribution of the strong mechanical property of B and N atom pair of hydridization is larger, and sp2
The contribution of the atom pair ductility of hydridization even electric conductivity is larger.The BN structure can pass through high pressure compressed BN alkynes, the nanometer of BN
The method of piece, nanotube and nano wire obtains.
Detailed description of the invention
Fig. 1 is containing sp2And sp3The Hex- (BN) of the B and N atom of hybrid bond12Atomic structure.
Specific embodiment
The present invention is described in detail With reference to embodiment.
A kind of BN investigation of materials method of the present invention, wherein BN material Hex- (BN)12, using based on density functional theory
Castep program bag.Using based on PBE generalized gradient approximation (GGA) exchange correlation functional.The truncation of plane wave function can be set as
400eV.The k point of the Brillouin zone of grid space uses Monkhorst-Pack method, withIt distinguishes.Using BFGS minimum
Change scheme optimization atomic coordinates and lattice constant.The precision of structure optimization be respectively set total energy, maximum ion displacement, maximum, force and
Maximum ion Herman-Fei Manli is 5 × 10-6eV atom-1,0.02GPa andIn order to confirm
Dynamic (dynamical) stability calculates the band structure of phonon with the method that the linear and nonlinear of castep program bag responds.By
Band gap is usually underestimated in traditional GGA method, and uses more accurate HSE06 exchange function in castep.
The calculating of elastic constant uses Hooke's law σi=Cijεj, Young's modulus and modulus of shearing Voigt-Reuss-
Chen ' s and Gao ' s hardness calculation model is respectively adopted in Hill method, hardness.
Based on equilibrium state structure, the power that a column gradually increase is applied in BN material crystals, to analyze structure pair
The response of power.In the setting in each step, the desired target components of stress are set to certain value, and other components are kept
It is zero.Lattice basic vector and atom site are decontroled simultaneously to optimize and obtain final structure and corresponding stress.By this method,
We obtain ideal tensile strengths when structure collapses.
It is containing sp as shown in Figure 12And sp3The Hex- (BN) of the B and N atom of hybrid bond12Atomic structure, (a) bows in Fig. 1
View, (b) side view, (c) by BNNR (sp2Hybrid bond) and BNNT (sp3Hybrid bond) formed superlattices schematic diagram.
Combination energy, phonon spectra and the elastic constant of calculating confirmed the stability of the BN compound structure.Result of study table
It is bright, due to having the characteristics that different hybrid bond and BN covalent bond have ionic, Hex- (BN)12With different bond distance and
Bond angle.This is also one of the reason of energy stability of the structure is lower than c-BN and w-BN.The hardness of the structure ranges approximately from 33-
Between 40GPa.Under external force, the sequence of structural bond fracture is sp3-sp3,sp2-sp3, and sp2-sp2.The meter of GGA and HES06
Calculate the result shows that, the structure have 3.21/4.42eV indirect band gap semiconductor.Electronic state near Fermi surface mainly from
sp2The atom of hydridization.By studying Hex- (BN)12With common several BN structures, sp is found3B the and N atom pair strength of hydridization
The contribution for learning performance is larger, and sp2The contribution of the atom pair ductility of hydridization even electric conductivity is larger.Novel B N structure can be with
Pass through high pressure compressed BN alkynes, the method acquisition of the nanometer sheet, nanotube and nano wire of BN.
In order to obtain the relative stability of the BN phase, cohesive energy is calculated, and compare with several known BN phases.
Cohesive energy is defined by equation: Ecoh=(nEB+nEN-E(BN)n)/n, wherein EB, ENAnd E(BN)nIt is single B atom, N atom respectively
The gross energy of (BN) n molecule, n here are equal to 12.The result shows that under zero-pressure, cohesive energy and bct BN, lz2-BN, very
It is suitable to c-BN, w-BN and h-BN.Every BN is to about high 0.76eV in this cohesive energy value ratio yne-BN.In addition, these hydridization rails
Not equal bond distances and bond angle mean Hex- (BN) in road (as mentioned in the previous paragraph)12Comprising strain regime, this can increase gross energy.This
Although be exactly why sp2Hydridization is hydridization of the B and N atom in energy favorable, but has sp2And sp3Hydridization
Hex-(BN)12One of relative energy stability the reason of being slightly below c-BN.
The above is only not to make limit in any form to the present invention to better embodiment of the invention
System, any simple modification that embodiment of above is made according to the technical essence of the invention, equivalent variations and modification,
Belong in the range of technical solution of the present invention.
Claims (4)
1. a kind of BN investigation of materials method, it is characterised in that: the technical scheme adopted by the invention is that BN material Hex- (BN)12,
It is used using the castep program bag based on density functional theory using PBE generalized gradient approximation exchange correlation functional is based on
BFGS minimizes scheme optimization atomic coordinates and lattice constant, total energy is respectively set in the precision of structure optimization, maximum ion is displaced,
Maximum, force and maximum ion Herman-Fei Manli are 5 × 10-6eV atom-1,0.02GPa andFor
Confirmation dynamic (dynamical) stability calculates the energy band knot of phonon with the method that the linear and nonlinear of castep program bag responds
Structure since traditional GGA method usually underestimates band gap, and uses more accurate HSE06 exchange function in castep, and elasticity is often
Several calculating uses Hooke's law σi=Cijεj, Young's modulus and modulus of shearing Voigt-Reuss-Hill method, hardness are divided
It Cai Yong not Chen ' s and Gao ' s hardness calculation model.
2. according to a kind of BN investigation of materials method described in claim 1, it is characterised in that: based on equilibrium state structure, by one
The power gradually increased is arranged to be applied on BN material, it is desired in the setting in each step to analyze response of the structure to power
The target components of stress are set to certain value, and other components remain zero, while it is excellent to decontrol lattice basic vector and atom site
Change the final structure of acquisition and corresponding stress obtains ideal tensile strength when structure collapses by this method；In order to obtain
The relative stability of the BN phase calculates cohesive energy, and compares with several known BN phases.Cohesive energy is by equation:
Ecoh=(nEB+nEN-E(BN)n)/n is obtained, wherein EB, ENAnd E(BN)nIt is the total of single B atom, N atom and (BN) n molecule respectively
Energy, n here are equal to 12.
3. according to a kind of BN investigation of materials method described in claim 1, it is characterised in that: the BN material Hex- (BN)12Have
Different bond distances and bond angle, the reason is that hybridized orbit para-linkage different in one B and N atom has a major impact, second, B-
Although N key is inherently covalent, they have ion characteristic, and different bond distances and bond angle are that the energy of the structure is steady
One of qualitative the reason of being lower than c-BN and w-BN.
4. according to a kind of BN investigation of materials method described in claim 1, it is characterised in that: the BN material Hex- (BN)12It is hard
Degree is between 33-40GPa, and under external force, the sequence of structural bond fracture is sp3-sp3,sp2-sp3, and sp2-sp2, GGA and
The calculated result of HES06 shows that the structure is the semiconductor with 3.21/4.42eV indirect band gap, the electronics near Fermi surface
State is mainly from sp2The atom of hydridization, by studying Hex- (BN)12With common several BN structures, sp is found3The B and N of hydridization
The contribution of the strong mechanical property of atom pair is larger, and sp2The contribution of the atom pair ductility of hydridization even electric conductivity is larger, BN knot
Structure can pass through high pressure compressed BN alkynes, the method acquisition of the nanometer sheet, nanotube and nano wire of BN.
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