CN109215744A - A kind of modeling method of sinusoidal waveform dislocation climb atomic structure - Google Patents
A kind of modeling method of sinusoidal waveform dislocation climb atomic structure Download PDFInfo
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Abstract
The invention discloses a kind of modeling methods of sinusoidal waveform dislocation climb atomic structure.The main contents of this method include, under the premise of the given file comprising crystal model atomic structure information, according to the requirement of the position, slide surface, the amplitude of waveform and wavelength of the Burgers vector of the sinusoidal waveform dislocation climb atomic structure of quasi- building, dislocation line, utilize the crystal model atomic structure information in C/C++ language extraction document, automatically the atomic coordinates of the crystal model comprising satisfactory sinusoidal waveform dislocation climb atomic structure is calculated, the file format output data that then can be identified by molecular dynamics software to file.The present invention conveniently and efficiently can specify the sinusoidal waveform dislocation climb atomic structure in orientation, configuration and waveform in crystals designated position direct construction, and multiple and different positions can be directly created in a crystal to, the sinusoidal waveform dislocation climb atomic structure of configuration and waveform, the form of sinusoidal waveform dislocation climb and the accurate of behavior are studied and create advantage for molecular dynamics and other computer simulation techniques.
Description
Technical field
The present invention relates to Molecular Dynamics technical field more particularly to a kind of sinusoidal waveform dislocation climb atomic structures
Modeling method.
Background technique
The plastic deformation of crystal, the growth of crystal, working hardening, anelasticity, fracture, phase transformation, the electromagnetic performance of crystal, crystalline substance
The optical property of body, superconductivity and other many physics, chemical property all have important be associated with dislocation.Therefore, dislocation
No matter research suffers from significance for scientific research or practical application.Experimentally study dislocation method have etch method,
Decoration method, transmission electron microanalysis method, X-ray diffraction analysis method, field ion force microscopy etc..These experimental techniques are wide
It is applied to density, distribution and the configuration and their movement and reciprocation etc. of analysis and research dislocation generally.But in atom
Research (such as research of dislocation core) on scale, molecular dynamics simulation have consequence.Various dislocation atomic structures
Direct construction be conducive to molecular dynamics dislocation behavior more accurately studied.Dislocation in dynamic, the position of wavy shape
Wrong line is closer to actual conditions, and the invention discloses a kind of modeling methods of sinusoidal waveform dislocation climb atomic structure, solves
In molecular dynamics and other computer simulations the problem of direct construction sinusoidal waveform dislocation climb atomic structure, the present invention
Disclosed method can conveniently and efficiently inside crystal model designated position direct construction specify orientation, configuration and waveform sine
Waveform dislocation climb atomic structure, and multiple and different positions can be created in a crystal model to, the sine of configuration and waveform
Waveform dislocation climb atomic structure.
Summary of the invention
It is former to be just to provide a kind of conveniently and efficiently building sinusoidal waveform dislocation climb for the technical problems to be solved by the invention
The method of minor structure, this method is under the premise of the file of the given atomic structure information comprising crystal model, according to quasi- building
The requirement of the Burgers vector, dislocation positions, slide surface, the amplitude of waveform and wavelength of sinusoidal waveform dislocation climb atomic structure,
Using the atomic structure information of crystal model in programming language extraction document, calculated automatically comprising satisfactory sinusoidal waveform
Then the atomic coordinates of the crystal model of dislocation climb atomic structure is exported by the file format that molecular dynamics software can identify
File.
The technical solution that the present invention uses is as follows:
If the dislocation line passing point P (x that the sinusoidal waveform of quasi- building is climbedp yp zp), the Burgers vector of dislocation is [uvw] a,
A is lattice constant, and slide surface is (hkl), and the amplitude of sine wave is A, wavelength B.
Step 1: prepare the file comprising crystal model atomic structure information.
Step 2: extracting the atomic structure information in above-mentioned file using programming language, and coordinate origin is moved to point P
Place, rotating coordinate system keep the forward direction of x-axis consistent with the direction [uvw], and y-axis is vertical with slide surface (hkl), and z-axis is by x-axis and y-axis
Vector multiplication cross operation obtains, and then calculates coordinate value of all atoms in new coordinate system in crystal model.
Step 3: set the obvious region of lattice distortion around dislocation the direction x and y range to be with dislocation mucleation in
The rectangle of 2b × 2c of the heart.To construct sinusoidal waveform dislocation climb atomic structure, the atom in crystal model will be carried out accordingly
The characteristics of displacement, this method is distributed according to sinusoidal waveform dislocation climb structure periphery atom, proposes the following formula for calculating displacement,
If displacement of the atom in the direction x is q, the direction y and the direction z are not subjected to displacement, and calculation formula is as follows:
d=a (u2+v2+w2)1/2,
Y '=y-A sin (2 π z/B),
As-b≤x≤b and 0≤y '≤c, q=- d x (1-y '/c)/(4b),
As x > b and 0≤y '≤c, q=- d (1-y '/c)/4,
As x <-b and 0≤y '≤c, q=d (1-y '/c)/4,
As y ' > c, q=0,
As-b≤x≤b and-c≤y ' < 0, q=d/2+d x (1+y '/c)/(4b),
As x>b and-c≤y '<0, q=d/2+d (1+y '/c)/4,
As x <-b and-c≤y ' < 0, q=d/2-d (1+y '/c)/4,
As y ' <-c, q=d/2.
Step 4: according to the shift value q of obtained each atom calculated above, all discompositions in crystal model are calculated
Coordinate value afterwards, thus in crystals designated position, direct construction goes out the sine that position meets specified requirement to, configuration and waveform
Waveform dislocation climb atomic structure.
Step 5: according to the reverse moving coordinate system of step 2, make coordinate system revert to original position to.
Step 6: the format output data that can be identified by molecular dynamics software to file.
The above content is the main contents of the modeling method of sinusoidal waveform dislocation climb atomic structure disclosed by the invention.
The modeling method of sinusoidal waveform dislocation climb atomic structure disclosed in this invention, can be conveniently and efficiently in crystal
Portion designated position direct construction specifies the sinusoidal waveform dislocation climb atomic structure in orientation, configuration and waveform, and can be at one
Multiple and different positions are directly created in crystal to, the sinusoidal waveform dislocation climb atomic structure of configuration and waveform, are conducive to Molecule Motion
Mechanics and other computer simulation techniques more accurately study sinusoidal waveform dislocation climb form and behavior.
Detailed description of the invention
Fig. 1 is the B2 type NiAl metal without sinusoidal waveform dislocation climb atomic structure created in embodiment of the present invention
Between compound 40 × 40 × 40 surpass born of the same parents atomic diagram.
Fig. 2 is the super Ovito software intracellular for having constructed sinusoidal waveform dislocation climb atomic structure in embodiment of the present invention
The dislocation of display identifies that figure, arrow indicate the direction of the Burgers vector of dislocation.
Specific embodiment
Below with reference to examples and drawings, invention is further described in detail, but embodiments of the present invention are not limited to
This, according to ordinary skill knowledge and customary means, makes various replace in the case where not departing from above-mentioned thought of the invention
It changes and changes, should all be included within the scope of the invention.
Embodiment:
This example discloses a kind of modeling method of sinusoidal waveform dislocation climb atomic structure.This example is in a B2 type NiAl gold
The super building dislocation line intracellular of compound 40 × 40 between category × 40 is respectively [1- by the center of super born of the same parents, the Burgers vector of dislocation
11] a, dislocation slide surface be (011), waveform amplitude be 5a, the sinusoidal waveform dislocation climb atomic structure that wavelength is 6a, a
For lattice constant.
Step 1: using Materials Studio creation 40 × 40 × 40 surpass born of the same parents, as shown in Figure 1, then with the lattice of car
Formula output data file.
Step 2: the atomic structure information in above-mentioned file is extracted using C/C++ language, coordinate origin is moved on to super born of the same parents'
Center, rotating coordinate system make x-axis forward direction along crystal orientation [1-11], and y-axis takes the forward direction of y-axis perpendicular to crystal face (011), this example
Along crystal orientation [011], coordinate value of all atoms in new coordinate system in crystal model is calculated.
Step 3: the obvious region of lattice distortion is in x and z directions around setting sinusoidal waveform dislocation climb atomic structure
Range be rectangle 8a × 8a, a centered on dislocation mucleation be lattice constant, calculate the super all atoms intracellular of crystal in the side x
To the displacement direction q, y and the direction z be not subjected to displacement, main code of program is as follows:
for (i=0; i < total_no_atoms;I++) { // total_no_atoms is atom in crystal model
Sum
a=2.882; pi=3.1415926;
u=1; v=-1; w=1; h=0; k=1; l=1;
d = a*sqrt(u*u+v*v+w*w);The length of the Burgers vector of // calculating dislocation
b = 4*a; c = 4*a;
aa=5*a; bb=6*a;The amplitude and wavelength of // sinusoidal line
x1 = atoms[i].x[0]; y1 = atoms[i].x[1]; z1 = atoms[i].x[2];
x2=x1;
y2=y1-aa*sin(2*pi/bb*z1);// calculate using dislocation mucleation as coordinate origin in the case of atom y to coordinate
if ((x2 >= -b) &&(x2 <= b) && (y2 >= 0) && (y2 <= c)) {q = -d / 4 * x2 /
b * (1 - y2 / c);}
if ((x2 > b) && (y2 <= c) && (y2 >= 0)){q = -d/4*(1 - y2 / c);}
if ((x2 < -b) && (y2 <= c) && (y2 >= 0)){q = d/4*(1 - y2 / c);}
if ((y2 > c)) {q = 0;}
if ((x2 >= -b) &&(x2 <= b) && (y2 < 0) && (y2 >= -c)) {q = d / 2 + d / 4
* x2 / b * (1 + y2 / c);}
if ((x2 > b) && (y2 >= -c) && (y2 < 0)){q = d / 2 + d / 4 * (1 + y2 /
c);}
if ((x2 < -b) && (y2 >= -c) && (y2 < 0)){q = d / 2 - d / 4 * (1 + y2 /
c);}
if ((y2 < -bb)) {q = d / 2;}}。
Step 4: according to the shift value q of obtained each atom calculated above, the super all discompositions intracellular of crystal are calculated
Thus coordinate value afterwards constructs dislocation line by the center of super born of the same parents, the cunning that the Burgers vector of dislocation is [1-11] a, dislocation
Shifting face is (011), the amplitude of waveform is 5a, the sinusoidal waveform dislocation climb atomic structure that wavelength is 6a, and program code is as follows:
for(i=0; i<total_no_atoms; i++){
atoms[i].x[0]+=q;}。
Step 5: according to the reverse moving coordinate system of step 2, make coordinate system revert to original position to.
Step 6: the format output data that can be identified by molecular dynamics software to file.
The modeling for meeting the sinusoidal waveform dislocation climb atomic structure of specified requirement is completed as a result,.Fig. 2 is to use
In a B2 type NiAl intermetallic compound 40 × 40 constructed by the above process that the dislocation identification facility of Ovito software is shown
× 40 super dislocation line intracellular passes through the center of super born of the same parents, the Burgers vector of dislocation is [1-11] a, the slide surface of dislocation is
(011), climb waveform amplitude be 5a, the sinusoidal waveform dislocation climb atomic structure that wavelength is 6a.
Claims (1)
1. a kind of modeling method of sinusoidal waveform dislocation climb atomic structure, it is characterised in that this method is given comprising crystal mould
Under the premise of the file of the atomic structure information of type, sweared according to the Burgers of quasi- building sinusoidal waveform dislocation climb atomic structure
The requirement of amount, dislocation positions, slide surface, the amplitude of waveform and wavelength uses the original of crystal model in programming language extraction document
Minor structure information, the atom for calculating the crystal model comprising satisfactory sinusoidal waveform dislocation climb atomic structure automatically are sat
Mark, the file format output file that then can be identified by molecular dynamics software, key step are as follows:
Step 1: prepare the file comprising crystal model atomic structure information；
Step 2: extracting the atomic structure information in above-mentioned file using programming language, if what the sinusoidal waveform of quasi- building was climbed
Dislocation line passing point P (xp yp zp), the Burgers vector of dislocation is that [uvw] a, a is lattice constant, and slide surface is (hkl), just
The amplitude of string wave is A, wavelength B；Coordinate origin is moved at point P, rotating coordinate system, makes the forward direction of x-axis and the side [uvw]
To consistent, y-axis is vertical with slide surface (hkl), and z-axis is obtained by the vector multiplication cross operation of x-axis and y-axis, then calculates crystal model
Coordinate value of the interior all atoms in new coordinate system；
Step 3: the obvious region of lattice distortion around dislocation is set in the range in the direction x and y as centered on dislocation mucleation
The rectangle of 2b × 2c, to construct sinusoidal waveform dislocation climb atomic structure, the atom in crystal model will be displaced accordingly,
The characteristics of this method is distributed according to sinusoidal waveform dislocation climb structure periphery atom proposes the following formula for calculating displacement, if former
Displacement of the son in the direction x is q, and the direction y and the direction z are not subjected to displacement, and calculation formula is as follows:
d=a (u2+v2+w2)1/2,
Y '=y-A sin (2 π z/B),
As-b≤x≤b and 0≤y '≤c, q=- d x (1-y '/c)/(4b),
As x > b and 0≤y '≤c, q=- d (1-y '/c)/4,
As x <-b and 0≤y '≤c, q=d (1-y '/c)/4,
As y ' > c, q=0,
As-b≤x≤b and-c≤y ' < 0, q=d/2+d x (1+y '/c)/(4b),
As x>b and-c≤y '<0, q=d/2+d (1+y '/c)/4,
As x <-b and-c≤y ' < 0, q=d/2-d (1+y '/c)/4,
As y ' <-c, q=d/2；
Step 4: it according to the shift value q of obtained each atom calculated above, calculates in crystal model after all discompositions
Coordinate value, thus in crystals designated position, direct construction goes out the sinusoidal waveform that position meets specified requirement to, configuration and waveform
Dislocation climb atomic structure；
Step 5: according to the reverse moving coordinate system of step 2, make coordinate system revert to original position to；
Step 6: the format output data that can be identified by molecular dynamics software to file.
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| CN109830267A (en) * | 2019-02-16 | 2019-05-31 | 辽宁石油化工大学 | A kind of modeling method of helical form dislocation line atomic structure |
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| CN109766667B (en) * | 2019-02-18 | 2021-09-03 | 辽宁石油化工大学 | Modeling method for dislocation line atomic structure with edge dislocation and screw dislocation vertically connected |
| CN109766667A (en) * | 2019-02-18 | 2019-05-17 | 辽宁石油化工大学 | A Modeling Method for the Atomic Structure of Dislocation Lines with Vertically Adjoining Edge Dislocations and Screw Dislocations |
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