CN109817286B - Modeling method of square wave dislocation line atomic structure with edge dislocation as axis - Google Patents
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Abstract
The invention discloses a modeling method of an atomic structure of a square dislocation line with edge dislocation as an axis. The method mainly comprises the steps of extracting crystal model atomic structure information in a file by using a C/C + + language according to the requirements of Burgers vectors, dislocation line positions, slip planes, waveform amplitudes and wavelengths of a square waveform dislocation line atomic structure which is to be constructed and takes edge dislocations as axes on the premise of giving the file containing the crystal model atomic structure information, automatically calculating the atomic coordinates of a crystal model containing the square waveform dislocation line atomic structure which meets the requirements and takes edge dislocations as axes, and then outputting data to the file according to a file format which can be identified by molecular dynamics software. The invention can conveniently and quickly directly construct the azimuth dislocation line atomic structure which takes the edge dislocation as the axis and has the appointed orientation, configuration and waveform at the appointed position in the crystal, and creates favorable conditions for the precise research of the molecular dynamics and other computer simulation technologies on the shape and the behavior of the azimuth dislocation line which takes the edge dislocation as the axis.
Description
Technical Field
The invention relates to the technical field of molecular dynamics simulation, in particular to a modeling method of an atomic structure of a square wave dislocation line with edge dislocation as an axis.
Background
Plastic deformation of the crystal, growth of the crystal, strain strengthening, anelastic, fracture, phase transformation, electromagnetic properties of the crystal, optical properties of the crystal, superconductivity, and many other physical and chemical properties are important in connection with dislocations. Therefore, the research of dislocation has important significance for scientific research and practical application. The dislocation experimental study methods include etching, decoration, transmission electron microscopy, X-ray diffraction analysis, and field ion microscopy. These experimental techniques are widely used to analyze and study the density, distribution and configuration of dislocations, their movement and interaction, and the like. However, molecular dynamics simulation plays an important role in atomic scale studies (such as the study of dislocation cores). The direct construction of various dislocation atomic structures is beneficial to more accurate study of molecular dynamics on dislocation behaviors. The invention discloses a modeling method of an atomic structure of an azimuth dislocation line with edge dislocation as an axis, which solves the problem of directly constructing the atomic structure of the azimuth dislocation line with edge dislocation as an axis in molecular dynamics and other computer simulation researches.
Disclosure of Invention
The invention provides a method for conveniently and quickly constructing an atomic structure of an azimuth wave dislocation line with edge dislocation as an axis, which is characterized in that on the premise of giving a file containing the atomic structure information of a crystal model, according to the requirements of Burgers vector, dislocation line position, slip plane, amplitude and wavelength of a waveform of the atomic structure of the azimuth wave dislocation line with edge dislocation as an axis to be constructed, the atomic structure information of the crystal model in the file is extracted by using a programming language, the atomic coordinates of the crystal model containing the required azimuth wave dislocation line atomic structure with edge dislocation as an axis are automatically calculated, and then data are output to the file according to a file format which can be identified by molecular dynamics software.
The technical solution adopted by the invention is as follows:
let the axis of the edge dislocation line to be constructed pass through a point P (x)p yp zp) The Burgers vector of the dislocation is [ uvw ]]a, a is lattice constant, slip plane (hkl), square wave amplitude A, and wavelength B.
The method comprises the following steps: a file containing crystal model atomic structure information is prepared.
Step two: extracting atom structure information in the file by using a programming language, moving the origin of a coordinate system to a point P, rotating the coordinate system to enable the positive direction of an x axis to be consistent with the direction of [ uvw ], enabling a y axis to be vertical to a slip plane (hkl), enabling a z axis to be obtained by vector cross multiplication of the x axis and the y axis, and then calculating coordinate values of all atoms in the crystal model in a new coordinate system.
Step three: the region around the dislocation where the lattice distortion is significant is set to a rectangular shape of 2b × 2c centered on the dislocation center in the x and y directions. In order to construct an atom structure of an azimuthal dislocation line with edge dislocations as axes, atoms in a crystal model need to be displaced correspondingly, the method provides the following formula for calculating the displacement according to the characteristics of atom distribution around the azimuthal dislocation line with edge dislocations as axes, and the displacement of the atoms in the x direction is set as q, and the displacement does not occur in the y direction and the z direction, and the formula is as follows:
setting: d = a (u)2+v2+w2)1/2，
When sin (2 π x/B) ≧ 0, x' = x-A,
when sin (2 π x/B) <0, x' = x + A,
q = -d x '(1-y/c)/(4 b) when-b ≦ x' ≦ b and 0 ≦ y ≦ c,
q = -d (1-y/c)/4 when x' > b and 0 ≦ y ≦ c,
q = d (1-y/c)/4 when x' < -b and 0. ltoreq. y.ltoreq.c,
when y > c, q =0,
q = d/2+ d x '(1 + y/c)/(4b) when-b ≦ x' ≦ b and-c ≦ y <0,
q = d/2+ d (1+ y/c)/4 when x' > b and-c ≦ y <0,
q = d/2-d (1+ y/c)/4 when x' < -b and-c ≦ y <0,
q = d/2 when y < -c.
Step four: and calculating coordinate values after displacement of all atoms in the crystal model according to the displacement value q of each atom obtained by calculation, thereby directly constructing an azimuth dislocation line atomic structure which has the bit direction, configuration and waveform meeting the specified requirements and takes the edge dislocation as an axis at the specified position in the crystal.
Step five: and D, moving the coordinate system in the reverse direction according to the step two to restore the coordinate system to the original orientation.
Step six: and outputting the data to a file according to a format which can be identified by the molecular dynamics software.
The above contents are the main contents of the modeling method of the atomic structure of the azimuthal dislocation line with the edge dislocation as the axis disclosed by the invention.
The modeling method of the square wave dislocation line atomic structure with the edge dislocation as the axis can conveniently and quickly directly construct the square wave dislocation line atomic structure with the edge dislocation as the axis with the designated direction, configuration and wave shape at the designated position in the crystal, and is beneficial to more accurately researching the form and behavior of the square wave dislocation line with the edge dislocation as the axis by molecular dynamics and other computer simulation technologies.
Drawings
Fig. 1 is an atomic structural diagram of a B2 type NiAl intermetallic compound 40 × 40 × 40 supercell that does not contain a square wave dislocation line atomic structure with edge dislocations as axes, which was created in an embodiment of the present invention.
Fig. 2 is a dislocation recognition diagram displayed by Ovito software in which an atomic structure of a square dislocation line with an edge dislocation as an axis is constructed in a super cell in an embodiment of the present invention, and arrows indicate directions of Burgers vectors of dislocations.
Detailed Description
The present invention will be described in further detail with reference to examples and drawings, but the embodiments of the present invention are not limited thereto, and various substitutions and modifications can be made without departing from the spirit of the present invention.
Example (b):
the example discloses a modeling method of an atomic structure of an azimuthal dislocation line with edge dislocations as axes. In the example, a B2 NiAl intermetallic compound 40X 40 super cell is used to construct a square wave dislocation line atomic structure which takes edge dislocation as an axis and has a lattice constant a, wherein the axis of the dislocation line passes through the center of the super cell, the Burgers vector of dislocation is 1/2[111] a, the slip plane of dislocation is (1-10), the amplitude of the wave form is 3a, and the wavelength is 20 a.
The method comprises the following steps: A40X 40 supercell was created using Materials Studio as shown in FIG. 1, and then the data file was output in car format.
Step two: extracting atom structure information in the file by using C/C + +, moving an origin of coordinates to the center of the supercell, rotating the coordinate system to enable the x-axis to be along the crystal direction [111], enabling the y-axis to be vertical to the crystal plane (1-10), taking the positive direction of the y-axis to be along the crystal direction [1-10] in the example, and calculating coordinate values of all atoms in the crystal model in a new coordinate system.
Step three: setting the range of a region with obvious lattice distortion around a square wave dislocation line with edge dislocation as an axis in the x and y directions as a rectangle 8a multiplied by 8a with the dislocation center as the center, wherein a is a lattice constant, calculating the displacement q of all atoms in the crystal supercell in the x direction, and the displacement of all atoms in the crystal supercell in the y direction and the z direction is not generated, and the main program code is as follows:
for (i =0; i < total _ no _ atoms; i + + {// total _ no _ atoms is the total number of atoms in the crystal model
a=2.882; pi=3.1415926;
aa =4a, bb =4a, range parameters for more pronounced// lattice distortion
hh =3a, t0=20 a// amplitude and wavelength
u=1; v=1; w=1; h=1; k=-1; l=0;
d = a sqrt (u + v + w) 2// calculating the length of the Burgers vector of the dislocations
x1=atoms[i].x[0]; y1=atoms[i].x[1]; z1=atoms[i].x[2];
if (sin(z1/t0*2*pi)>=0) {x2=x1-hh;}
else { x2= x1+ hh }// calculating the change in the x-axis direction of the atomic coordinates with the origin of the coordinates on the offset line
if ((x2>=-aa) &&(x2<=aa) && (y1>=0) && (y1<=bb)) {q=-d/4*x2/aa*(1- y1/bb);}
if ((x2>aa) && (y1<=bb) && (y1>=0)){q=-d/4*(1-y1/bb);}
if ((x2<-aa) && (y1<=bb) && (y1>=0)){q=d/4*(1-y1/bb);}
if ((y1>bb)) {q=0;}
if ((x2>=-aa) &&(x2<=aa) && (y1<0) && (y1>=-bb)) {q=d/2+d/4*x2/aa*(1+y1/bb);}
if ((x2>aa) && (y1>=-bb) && (y1<0)){q=d/2+d/4*(1+y1/bb);}
if ((x2<-aa) && (y1>=-bb) && (y1<0)){q =d/2-d/4*(1+y1/bb);}
if ((y1<-bb)) {q =d/2;}}。
Step four: calculating coordinate values after displacement of all atoms in the crystal supercell according to the displacement value q of each atom obtained by calculation, thereby constructing an azimuth wave dislocation line atomic structure which takes the edge dislocation as an axis and has the dislocation line axis passing through the center of the supercell, the Burgers vector of the dislocation being 1/2[111] a, the slip plane of the dislocation being (1-10), the amplitude of the wave form being 3a and the wavelength being 20a, wherein the program code is as follows:
for(i=0; i<total_no_atoms; i++){
atoms[i].x[0]+=q;}。
step five: and D, moving the coordinate system in the reverse direction according to the step two to restore the coordinate system to the original orientation.
Step six: and outputting the data to a file according to a format which can be identified by the molecular dynamics software.
Thus, the modeling of the atomic structure of the azimuthal dislocation line with the edge dislocation as the axis, which meets the specified requirements, is completed. FIG. 2 shows the dislocation line atomic structure of a square wave with edge dislocation as the axis, which is constructed by the above process using the dislocation identification tool of Ovito software, in a NiAl intermetallic compound type B2, 40X 40, the axis of the dislocation line passes through the center of the supercell, the Burgers vector of the dislocation is 1/2[111] a, the slip plane of the dislocation is (1-10), the amplitude of the wave is 3a, and the wavelength is 20 a.
Claims (1)
1. A modeling method of an atom structure of an azimuthal wave dislocation line with edge dislocation as an axis is characterized in that under the premise of giving a file containing atom structure information of a crystal model, according to the requirements of Burgers vector, slip plane, position and waveform of the atomic structure of the azimuthal wave dislocation line with edge dislocation as an axis to be constructed, the atom structure information of the crystal model in the file is extracted by using a programming language, the atom coordinates of the crystal model containing the atomic structure of the azimuthal wave dislocation line with edge dislocation as an axis meeting the requirements are automatically calculated, and then data are output to the file according to a file format which can be identified by molecular dynamics software, and the method mainly comprises the following steps:
the method comprises the following steps: preparing a file containing crystal model atomic structure information;
step two: extracting the atomic structure information in the above document by using a programming language, and setting the axis of the square wave dislocation line to be constructed with the edge dislocation as the axis to pass through a point P (x)p yp zp) The Burgers vector of the dislocation is [ uvw ]]a, a is a lattice constant, a slip plane is (hkl), an amplitude of a square wave is A, and a wavelength is B; moving the origin of the coordinate system to the point P, rotating the coordinate system to make the positive direction of the x-axis and [ uvw ]]The directions are consistent, the y axis is vertical to a slip plane (hkl), the z axis is obtained by vector cross multiplication of the x axis and the y axis, and then coordinate values of all atoms in the crystal model in a new coordinate system are calculated;
step three: setting the range of the area with obvious lattice distortion around the dislocation in the x and y directions as a rectangle of 2b multiplied by 2c with the dislocation center as the center; in order to construct an atom structure of an azimuthal dislocation line with edge dislocations as axes, atoms in a crystal model need to be displaced correspondingly, the method provides the following formula for calculating the displacement according to the characteristics of atom distribution around the azimuthal dislocation line with edge dislocations as axes, and the displacement of the atoms in the x direction is set as q, and the displacement does not occur in the y direction and the z direction, and the formula is as follows:
setting: d = a (u)2+v2+w2)1/2，
When sin (2 π x/B) ≧ 0, x' = x-A,
when sin (2 π x/B) <0, x' = x + A,
q = -d x '(1-y/c)/(4 b) when-b ≦ x' ≦ b and 0 ≦ y ≦ c,
q = -d (1-y/c)/4 when x' > b and 0 ≦ y ≦ c,
q = d (1-y/c)/4 when x' < -b and 0. ltoreq. y.ltoreq.c,
when y > c, q =0,
q = d/2+ d x '(1 + y/c)/(4b) when-b ≦ x' ≦ b and-c ≦ y <0,
q = d/2+ d (1+ y/c)/4 when x' > b and-c ≦ y <0,
q = d/2-d (1+ y/c)/4 when x' < -b and-c ≦ y <0,
q = d/2 when y < -c;
step four: calculating coordinate values of all atoms in the crystal model after displacement according to the displacement value q of each atom obtained by calculation, and directly constructing a square wave dislocation line atomic structure which has the bit direction, configuration and wave form meeting the specified requirements and takes the edge dislocation as an axis at the specified position in the crystal;
step five: moving the coordinate system reversely according to the second step to restore the coordinate system to the original orientation;
step six: and outputting the data to a file according to a format which can be identified by the molecular dynamics software.
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