CN112926171A - Method for realizing compactness theory deduction of nano copper powder sintered body - Google Patents
Method for realizing compactness theory deduction of nano copper powder sintered body Download PDFInfo
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- B33Y—ADDITIVE MANUFACTURING, i.e. MANUFACTURING OF THREE-DIMENSIONAL [3-D] OBJECTS BY ADDITIVE DEPOSITION, ADDITIVE AGGLOMERATION OR ADDITIVE LAYERING, e.g. BY 3-D PRINTING, STEREOLITHOGRAPHY OR SELECTIVE LASER SINTERING
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Abstract
The invention discloses a method for realizing a deduction of a density theory of a nano copper powder sintered body, which comprises the following steps of: (1) determining the initial crystal structure, shape and granularity of the laser sintering copper powder; (2) calculating the theoretical melting point of the nano copper powder by adopting a molecular dynamics material calculation method; (3) establishing a theoretical model of the copper nanoparticle particles, and digging a block body with a regular shape in the model to serve as a sintering simulation experiment object model; (4) using molecular dynamics material calculation method, at sintering temperature TSinteringCarrying out constant-temperature sintering simulation experiments under the condition of the time length t; (5) continuing to perform a cooling sintering simulation experiment on the sintered body until the sintering temperature is reduced to room temperature, and ending the simulation experiment; (6) simulation modelAfter the test is finished, obtaining a theoretical model of the sintered body; (7) and calculating the density of the sintered body according to the specified expression. The method has the advantages of reliability, reduction of experimental amount, remarkable reduction of the cost of groping the copper powder 3D printing process, and improvement of research and development efficiency.
Description
Technical Field
The invention belongs to the field of powder metallurgy, and particularly relates to a method for realizing a deduction of a density theory of a nano copper powder sintered body.
Background
The 3D printing belongs to an additive manufacturing method, and the required product is manufactured by superposing materials layer by layer in a three-dimensional printing mode. 3D printing does not require the use of molds, and has natural advantages in manufacturing personalized, non-high volume products. The 3D printed copper product can be widely applied to the fields of electronics, electric power, energy, chemical industry, automobiles, machinery, high-energy physics and the like. Laser sintering is the mainstream technological method for 3D printing of metal materials. However, the metal copper has the characteristics of high light reflection and high heat conduction, so that the 3D printing difficulty is high and the energy consumption is high.
The utilization of the size effect of the nano material is one of feasible ways for solving the problem of 3D printing of the copper powder. When the granularity of the copper powder reaches the nanometer level, the melting point is obviously reduced, and the printing energy consumption can be effectively reduced. However, the surface energy and catalytic activity of the nano copper powder are high, and the preparation experiment of the 3D printing product has the problems of high equipment requirement, high cost, high difficulty and the like, and particularly, a laser sintering process for exploring the nano copper powder needs to spend a large amount of manpower and material resources. The compactness is an important index parameter of a powder metallurgy product, and a rapid and low-cost method is found by adopting an advanced material calculation means to realize theoretical deduction, characterization and prediction of the compactness of the nano copper powder sintered body, so that the method has very important significance.
Disclosure of Invention
The invention aims to provide a method for realizing theoretical deduction of density of a nano copper powder sintered body, which can realize theoretical deduction, characterization and prediction of the density of the nano copper powder sintered body quickly and at low cost, obviously reduce the cost of groping the copper powder 3D printing process and improve the research and development efficiency.
In order to achieve the purpose, the invention adopts the following technical scheme:
a method for realizing the deduction of the density theory of a nano copper powder sintered body comprises the following steps:
(1) determining the initial crystal structure, shape and granularity of the laser sintering nano copper powder;
(2) aiming at the nano copper powder parameters determined in the step (1), calculating the theoretical melting point T of the nano copper powder by adopting a molecular dynamics material calculation methodMelting Point；
(3) Establishing a theoretical model of the copper nanoparticle particles, and digging a block body with a regular shape in the model to serve as a sintering simulation experiment object model;
(4) adopting a molecular dynamics material calculation method to simulate the sintering simulation experiment object in the step (3) at the sintering temperature TSinteringCarrying out constant-temperature sintering simulation experiments under the condition of the time length t;
(5) continuing to perform a cooling sintering simulation experiment on the sintered body until the sintering temperature is from T after the constant-temperature sintering simulation in the step (4)SinteringCooling to room temperature TAt room temperatureAnd finishing the sintering simulation experiment;
(6) after the simulation experiment is finished, obtaining a theoretical model of the sintered body;
(7) according to the theoretical model of the sintered body in the step (6), according to the expression
Calculating to obtain the density of the sintered body, wherein V refers to the total volume of the sintered body model after the sintering simulation experiment is finished, and V isiRefers to the volume obtained by arranging all atoms of the ith crystal structure in a sintered body, and n represents atoms with n crystal structures.
In the method, the initial crystal structure of the copper powder in the step (1) is face-centered cubic, the shape of the initial crystal structure is a sphere, a cube or a polyhedron, and the particle size range of the copper powder is less than 100 nanometers.
In the method, the method for calculating the melting point of the nano copper powder in the step (2) mainly comprises a solid-liquid two-phase method, an energy-temperature method and a volume-temperature method.
In the method of the present invention, the molecular dynamics calculations in steps (2), (4), (5) are all performed under constant pressure conditions.
In the method, the theoretical model of the nano copper powder is established in the step (3), and the nano copper powder particles are closely packed to minimize pores among the particles.
In the method of the present invention, the number of copper powder particles contained in the sintering simulation test object model in step (3) is greater than 2.
In the method of the present invention, the bulk dug out inside the mold in step (3) is cubic, and must be completely filled with the copper powder particles in a periodic regular arrangement.
In the method of the present invention, the sintering temperature T in the step (4)SinteringThe theoretical melting point T of the nano copper powder with the same granularity calculated in the step (2) is lower thanMelting Point。
In the method of the present invention, in the step (7), all atoms of the i-th crystal structure are extracted according to the calculation result and arranged into a regular shape, such as a cube or a cuboid, and then the corresponding volume V is calculatedi。
In the method of the present invention, the n-crystal structure includes face-centered cubic, body-centered cubic, hexagonal close-packed, disordered structures.
In the method of the present invention, in step (7), the volume V is obtained by a calculation simulation program, and the volume V is obtained by a calculation simulation programiBy the formula Vi＝Vi0×(Ni÷Ni0) To obtain wherein Vi0Unit cell volume, N, of the metallic copper ith crystal structureiTo calculate the number of copper atoms in the ith crystal structure in the system, Ni0The number of copper atoms in the i-th crystal structure unit cell.
The invention has the beneficial effects that:
(1) the method for setting the process parameters of the invention applies advanced material calculation simulation means and mature algorithm, and has reliability from the essential characteristics of the material.
(2) The method can greatly reduce the experimental amount, remarkably reduce the cost of groping the copper powder 3D printing process and improve the research and development efficiency.
Drawings
Fig. 1 is a theoretical model of the close-packed copper nanoparticle particles established in example 1.
FIG. 2 is a model of a sintering simulation subject in example 1.
Fig. 3 is a theoretical model of the sintered body obtained after the end of the simulation experiment in example 1.
Detailed Description
The invention is further illustrated with reference to the following figures and examples. It should be emphasized that the following description is merely exemplary in nature and is not intended to limit the scope of the invention or its application.
Example 1
In this embodiment, the theoretical deductive process of the density of the sintered body of the nano copper powder is as follows:
(1) determining the initial crystal structure, shape and granularity of the laser sintering nano copper powder as follows: face centered cubic, spherical and 2 nm;
(2) aiming at the nano copper powder parameters determined in the step (1), calculating the melting point of 2nm copper powder particles by adopting a molecular dynamics method, and obtaining a theoretical melting point T by an energy-temperature methodMelting Point＝942K。
(3) A theoretical model of the copper nanoparticle particles is established as shown in fig. 1, a block body with a regular shape is dug in the model to be used as a sintering simulation experiment object model, the object model is shown in fig. 2, and the number of the copper nanoparticle particles is 4.
(4) Sintering simulation experiment objects shown in FIG. 2 are subjected to a sintering temperature (T) by adopting a molecular dynamics material calculation methodSintering) The constant temperature sintering simulation experiment is carried out under the conditions of 373.15K and the sintering time (t) of 200 ps.
(5) Continuing to perform a temperature-reducing sintering simulation experiment on the sintered body at the rate of 1K/ps after the constant-temperature sintering simulation in the step (4) until the sintering temperature is 373.15K (T)Sintering) Cooling to room temperature to 300K (T)At room temperature) And the sintering simulation experiment is finished.
(6) After the simulation was completed, a theoretical model of the sintered body was obtained, as shown in fig. 3.
(7) According to the theoretical model of the sintered body in the step (6), according to the expression
And (6) calculating the density. Wherein the system after sintering has 2 atoms with crystal structure, namely n is 2. Total volume of sintered body
Directly output by a molecular dynamics calculation program. The 1 st crystal structure is face centered cubic according to formula Vi＝Vi0×(Ni+Ni0)，N1Is 1219, N10Is 4, V1047.046, volume thereof
The 2 nd crystal structure is a hexagonal close-packed structure, N2Is 257, N20Is 6, V20Is composed of
Volume thereof
The final calculated density of the sintered body was about 94%.
Claims (10)
1. A realization method of a density theory deduction of a nano copper powder sintered body is characterized by comprising the following steps:
(1) determining the initial crystal structure, shape and granularity of the laser sintering nano copper powder;
(2) aiming at the nano copper powder parameters determined in the step (1), calculating the theoretical melting point T of the nano copper powder by adopting a molecular dynamics material calculation methodMelting Point；
(3) Establishing a theoretical model of the copper nanoparticle particles, and digging a block body with a regular shape in the model to serve as a sintering simulation experiment object model;
(4) adopting a molecular dynamics material calculation method to simulate the sintering simulation experiment object in the step (3) at the sintering temperature TSinteringCarrying out constant-temperature sintering simulation experiments under the condition of the time length t;
(5) continuing to perform a cooling sintering simulation experiment on the sintered body until the sintering temperature is from T after the constant-temperature sintering simulation in the step (4)SinteringCooling to room temperature TAt room temperatureAnd finishing the sintering simulation experiment;
(6) after the simulation experiment is finished, obtaining a theoretical model of the sintered body;
(7) according to the theoretical model of the sintered body in the step (6), according to the expression
Calculating to obtain the density of the sintered body, wherein V refers to the total volume of the sintered body model after the sintering simulation experiment is finished, and V isiRefers to the volume obtained by arranging all atoms of the ith crystal structure in a sintered body, and n represents atoms with n crystal structures.
2. The method of claim 1 wherein said copper powder primary crystal structure in step (1) is face centered cubic in shape of spheres, cubes or polyhedrons and the copper powder particles have a size range of 100 nanometers or less.
3. The method as claimed in claim 1, wherein the melting point of the nano copper powder in the step (2) is calculated by a solid-liquid two-phase method, an energy-temperature method or a volume-temperature method.
4. The method of claim 1, wherein the molecular dynamics calculations in steps (2), (4), (5) are performed under constant pressure.
5. The method of claim 1, wherein the number of copper powder particles contained in the sintering simulation subject model in step (3) is greater than 2.
6. The method of claim 1, wherein the mass dug out inside the mold in step (3) is cubic and must be completely filled with the periodic regular arrangement of copper powder particles.
7. The method of claim 1, wherein the sintering temperature T in step (4)SinteringThe theoretical melting point T of the nano copper powder with the same granularity calculated in the step (2) is lower thanMelting Point。
8. The method as claimed in claim 1, characterized in that all atoms of the i-th crystal structure are extracted according to the calculation result, arranged into a regular shape, and then calculated to obtain a corresponding volume Vi; the regular shape is a cube or cuboid.
9. The method of claim 1, wherein the n-crystal structure comprises a face centered cubic, body centered cubic, hexagonal close packed, disordered structure.
10. The method according to claim 1, wherein the volume V in step (7) is obtained by a computational simulation program, and the volume V is obtained by a computational simulation programiBy the formula Vi＝Vi0×(Ni÷Ni0) To obtain wherein Vi0Unit cell volume, N, of the metallic copper ith crystal structureiTo calculate the number of copper atoms in the ith crystal structure in the system, Ni0The number of copper atoms in the i-th crystal structure unit cell.
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