CN110826181B - Performance acquisition method of phase change material, terminal equipment and computer readable medium - Google Patents
Performance acquisition method of phase change material, terminal equipment and computer readable medium Download PDFInfo
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Abstract
The invention discloses a method for acquiring the performance of a phase-change material, a terminal device and a computer readable medium, which are characterized in that a coordinate file of a phase-change material cell to be analyzed is acquired, model parameters of the phase-change material cell to be analyzed are extracted from the coordinate file and stored, and the model parameters of the cell comprise model size, atomic number identification and atomic position coordinate data of the cell; identifying a target atom according to the atomic number identification, calculating the distance between the target atom and other atoms by using model parameters of unit cells, judging the bonding state of the target atom according to the distance and calculating corresponding bonding parameters, traversing the bonding states and bonding parameters of all the target atoms, and analyzing to obtain the phase change performance of the phase change material to be analyzed.
Description
Technical Field
The invention belongs to the field of phase change material performance analysis, and particularly relates to a phase change material performance acquisition method, terminal equipment and a computer readable medium.
Background
The phase change memory represents a significant technical advantage in the development route, and thus has attracted extensive attention of related enterprises and research institutes. The phase change memory has the advantages of reducing cost and improving storage performance, and is expected to show an advantage in the development of novel application fields such as a nonvolatile unified storage system and a storage and computation integrated element in the future. Unlike the switching of storage media such as Flash based on electrical properties, the phase change memory relies on the conversion between two phases, wherein the amorphous phase has no regular atomic arrangement, which is particularly difficult to explore the properties of the phase change memory, and the design of the phase change memory based on the characteristics of the phase change memory is not required.
In recent years, thanks to the increasing of computer computing power, the popularization of supercomputing clusters and the completeness of the theory of computational materials, mutual verification between experimental verification and a computational model becomes an important method of modern experimental science. The acquisition and analysis of the calculation model are a key ring, phase-change materials, especially phase-change materials of an amorphous model, are generally obtained by a high-temperature hot bath method (Nose-Hoover), a large number of blocks with high energy instability exist, while analysis tools of many structural properties at present still stay under the guidance thought of the energy minimum principle, the understanding of the metastable glass-like structures is not significant, the conventional statistical bond length and bond angle tool have the requirement of bonding properties, such as only counting hydrogen bonds, C-C bonds and the like or the model has complete long-range ordered bonding, the guidance thought is the energy minimum principle, and therefore, the statistics of irregular randomly distributed network structures cannot be carried out.
Disclosure of Invention
The invention provides a method for acquiring the performance of a phase-change material, a terminal device and a computer readable medium, aiming at the defects or improvement requirements of the prior art, and providing the method for acquiring the performance of the phase-change material, the terminal device and the computer readable medium.
To achieve the above object, according to one aspect of the present invention, there is provided a method for obtaining properties of a phase change material, comprising the steps of:
s1, obtaining a coordinate file of a phase change material cell to be analyzed, extracting and storing model parameters of the phase change material cell to be analyzed from the coordinate file, wherein the model parameters of the cell comprise model size, atomic number identification and atomic position coordinate data of the cell;
s2, identifying the target atom according to the atomic number identification and the atomic position coordinate data, calculating the distance between the target atom and other atoms by using the model parameters of the unit cell, judging the bonding state of the target atom according to the distance, calculating corresponding bonding parameters, traversing the bonding states and bonding parameters of all the target atoms, and analyzing to obtain the phase change performance of the phase change material to be analyzed.
As a further improvement of the invention, the phase change material is of a crystal model structure or an amorphous model structure.
As a further improvement of the invention, the atomic number identification and the atomic position coordinate data are stored in the array in the form of global variables.
As a further improvement of the invention, the model parameters of the unit cell are supercell processed, and the atomic data of each supercell unit is extracted to form new model parameters of the unit cell.
As a further improvement of the method, after the target atoms are identified by adopting a coordinate bubbling method, sequencing is carried out according to the atom position coordinate data corresponding to the target atoms.
As a further refinement of the present invention, the bonding parameters include bonding angle, bonding length, and coordination number.
As a further improvement of the invention, drawing software is called to count the key forming parameters and form a map.
As a further improvement of the invention, the phase change performance comprises a phase change crystallization threshold, and the phase change material is selected or doped and modified according to the crystallization threshold obtained by analysis, or the element to be analyzed is matched with the corresponding phase change material or electrode material.
To achieve the above object, according to another aspect of the present invention, there is provided a terminal device comprising at least one processing unit, and at least one memory unit, wherein the memory unit stores a computer program which, when executed by the processing unit, causes the processing unit to perform the steps of the above method
To achieve the above object, according to another aspect of the present invention, there is provided a computer-readable medium storing a computer program executable by a terminal device, the program, when executed on the terminal device, causing the terminal device to perform the steps of the above method.
Generally, compared with the prior art, the above technical solution conceived by the present invention has the following beneficial effects:
the invention relates to a method for acquiring the performance of a phase-change material, a terminal device and a computer readable medium, the method comprises the steps of extracting and storing model parameters of the phase-change material cell to be analyzed through an obtained coordinate file of the phase-change material cell to be analyzed, identifying a target atom according to atomic number identification and atomic position coordinate data, judging the bonding state of the target atom according to the distance between the target atom and other atoms, calculating corresponding bonding parameters, traversing the bonding states and bonding parameters of all target atoms, analyzing to obtain the phase-change performance of the phase-change material to be analyzed, which is capable of analyzing irregular random bonding networks without physical information data other than atomic position information, it is based on mathematical structural analysis, does not depend on energy minimum principle, does not need the analyzed structure to have the characteristic of long-range order, therefore, the method simplifies the performance acquisition process of the phase change material and is suitable for analysis of various phase change materials.
According to the performance acquisition method of the phase change material, the terminal equipment and the computer readable medium, the model parameters of the unit cell are supercell, the central point atom data of each supercell unit is extracted to form new model parameters of the unit cell, and the central point atom of each supercell unit is analyzed without being limited by the periodic boundary of the unit cell, so that the periodic condition bonding parameters can be calculated.
According to the method for obtaining the performance of the phase change material, the terminal device and the computer readable medium, the phase change performance of the phase change material to be analyzed is obtained through key forming parameter analysis, the phase change material can be selected or doped and modified according to the crystallization threshold obtained through analysis, or elements to be analyzed are matched with the corresponding phase change material or electrode material, so that the adaptive phase change material or electrode material can be selected more conveniently, meanwhile, the switch power consumption and speed of the phase change device are improved through selecting the appropriate phase change material, and the functional layer stability and the data retention capacity are improved.
Drawings
FIG. 1 is a schematic diagram of a method for obtaining properties of a phase change material according to an embodiment of the present invention;
FIG. 2 is a schematic diagram of key angle frequencies of an embodiment of the present invention;
FIG. 3 is a diagram illustrating the statistics of coordination numbers according to an embodiment of the present invention.
Detailed Description
In order to make the objects, technical solutions and advantages of the present invention more apparent, the present invention is described in further detail below with reference to the accompanying drawings and embodiments. It should be understood that the specific embodiments described herein are merely illustrative of the invention and are not intended to limit the invention.
In addition, the technical features involved in the embodiments of the present invention described below may be combined with each other as long as they do not conflict with each other. The present invention will be described in further detail with reference to specific embodiments.
Fig. 1 is a schematic diagram of a method for obtaining properties of a phase change material according to an embodiment of the present invention. As shown in fig. 1, the method comprises the steps of:
s1, obtaining a coordinate file of a phase change material cell to be analyzed, extracting and storing model parameters of the phase change material cell to be analyzed from the coordinate file, wherein the model parameters of the cell comprise model size, atomic number identification and atomic position coordinate data of the cell;
as a preferable scheme, the phase-change material is of a crystal model structure or an amorphous model structure, and further, atomic number identification and atomic position coordinate data (xyz coordinate data) are stored in an array in a global variable form;
table 1 is a schematic table of the extracted model parameters of the thin film amorphous GeTe model material according to the embodiment of the present invention. As shown in table 1, taking a thin film amorphous GeTe model material generated by a high temperature hot bath method (Nose-Hoover) as an example, the corresponding coordinate file is a standard cif coordinate file, data storage is performed according to an array of a preset format, that is, the second row ASCII code in the coordinate file is extracted and stored in atom bits of the array, and the third, fourth and fifth rows in the coordinate file are extracted and multiplied by corresponding coefficients (the coefficient of the example is 12.42) and stored in X, Y and Z coordinate bits of the array.
TABLE 1 schematic table of model parameters extracted from thin film amorphous GeTe model material of the present invention
| atom | x | y | z |
| 71 | 16.95293 | 13.56599 | 19.19822 |
| 71 | 18.76227 | 17.52002 | 18.75147 |
| 71 | 23.87695 | 14.09434 | 22.6511 |
| 71 | 18.21306 | 20.73072 | 14.50681 |
| 71 | 20.20349 | 13.196 | 21.03476 |
| 71 | 13.08869 | 13.5768 | 18.57299 |
| 71 | 22.81653 | 22.71891 | 22.919 |
| 71 | 16.02888 | 22.39512 | 17.36577 |
| 71 | 22.75953 | 18.84499 | 24.21416 |
| 71 | 23.85199 | 17.4891 | 17.05875 |
Of course, the above is only an example, and the manner of converting the array is adjusted according to the type of the coordinate file, for example, the corresponding coordinate file identifier atom may be a numerical code, or may be a real number coordinate or a proportional coordinate, and the format and the conversion coefficient of the corresponding array may be set according to the requirement;
s2, identifying the target atom according to the atomic number identification and the atomic position coordinate data, calculating the distance between the target atom and other atoms by using the model parameters of the unit cell, judging the bonding state of the target atom according to the distance, calculating corresponding bonding parameters, traversing the bonding states and bonding parameters of all the target atoms, and analyzing to obtain the phase change performance of the phase change material to be analyzed.
As a preferred scheme, performing supercell processing on model parameters of a unit cell, extracting central point atom data of each supercell unit to form model parameters of a new unit cell, as an example, taking 3 × 3 × 3 supercell processing as an example, because a unit cell has the characteristic of infinite extension, the supercell processing of 3 × 3 × 3 is to perform atom expansion in xyz three directions, one atom of an original unit cell becomes a supercell unit comprising 27 atoms, and a new unit cell 27 times the size of the original unit cell is obtained, so that the atom of each supercell unit cell is analyzed without being limited by a periodic boundary of the unit cell, and periodic conditional bonding parameters can be calculated, wherein the bonding parameters comprise bond angle, bond length and coordination number;
as a preferred scheme, the bonding state and the bonding parameter of the target atom are calculated, and it is preferable to calculate only the data of the central point atom of the supercell unit corresponding to the target atom, and of course, the data may be adjusted accordingly according to specific needs.
As an example, according to the model parameters of the cell obtained in step S1, performing 3 × 3 × 3 supercell processing on the model parameters of the cell, extracting atom parameters after supercell processing to form new model parameters of the cell, where the atom parameters include atomic number identifiers and atomic coordinate data, as a preferred scheme, a coordinate bubble method may be used to identify target atoms and sort the model parameters of the new cell, and taking the target atom as a Ge atom as an example, the coordinate bubble method is used to correspondingly sort the Ge atoms, and the specific implementation procedure is as follows:
ordering the target Ge atoms to the top by using a coordinate bubbling method, calculating the distance between the target Ge atoms and other atoms, judging whether to form bonds with other atoms according to the distance value, calculating corresponding bonding parameters when bonding conditions are met, wherein the bonding parameters comprise bonding bond angles, bond lengths and coordination numbers, calculating the bonding angles of the bonds by using a cosine theorem, similarly, calculating the information of the bond lengths and the coordination numbers of the bonds according to corresponding calculation formulas, traversing the bonding states and the bonding parameters of all the target atoms, and analyzing to obtain the electrical properties of the phase-change material to be analyzed.
As a preferred scheme, the bonding angles of all target atoms are obtained, taking the statistical distribution of the bonding angles as an example, an array re stores all the bonding angle results in the form of n × 1, in order to facilitate visual analysis, drawing software is called to perform Statistics on the bonding parameters, as an example, the frequency Statistics function of the statics module of Origin counts the occurrence frequency of the bonding angles in each frequency interval by a logarithm array re, the total range is from the minimum occurring bonding angle value to the maximum bonding angle value, and the interval is divided by 10 °. FIG. 2 is a schematic diagram of key angle frequencies of an embodiment of the present invention. As shown in fig. 2, the resulting statistical distribution of key angle frequencies is in the form of n × 2, plotted in Origin (smooth processed and normalized) with the first column of key angles as the x-axis and the second column of frequencies as the y-axis; FIG. 3 is a diagram illustrating the statistics of coordination numbers according to an embodiment of the present invention. As shown in FIG. 3, the statistical distribution of coordination numbers is illustrated as storing the results of coordination numbers for each Ge atom in the form of n × 1, again using the frequency Statistics function of stattics modules, ranging from 0 to 6, with intervals of 1, and the statistical distribution table of coordination numbers in the form of n × 2 is plotted with the first column as the x-axis and the second column as the y-axis.
The phase change performance of the phase change material to be analyzed is obtained by utilizing the key forming parameter analysis, the phase change performance comprises a phase change crystallization threshold, the phase change material can be selected or doped and modified according to the crystallization threshold obtained by the analysis, or the element to be analyzed is matched with the corresponding phase change material or electrode material, and the method specifically comprises the following steps:
taking an analysis thin film GeTe material model as an example, and combining statistical distribution of bond angles with statistical distribution of coordination numbers, the thin film GeTe material model analyzed in this embodiment has a significant difference in structure from the bulk material GeTe in the conventional sense, the bond angle in the vicinity of 90 ° has a broadening trend, the peak shoulder in the vicinity of 120 °, and the distribution of coordination numbers indicates that Ge atoms do not follow the 4-coordination principle, and turn to the 3-coordination trend, which means that the covalent bond network of Ge and Te is destroyed, and the capability of GeTe to be rapidly converted between two phases with low power consumption is suppressed. The application of thin film GeTe as a phase change functional layer in a device is bound to be influenced by the rise of a phase change crystallization threshold, which improves the power consumption and speed of the device switch, but also improves the stability of the functional layer to enhance the data retention capability, which is proved by experiments in the aspect of electricity.
In another embodiment, the GeTe model doped with different elements is operated and extracted, the bonding proportion of a tetrahedron (covalent bond) is counted, light elements such as Si and Se are doped to improve the specific gravity of the tetrahedral structure in the material, more covalent components improve the crystallization threshold, otherwise heavy elements such as Sn can reduce the specific gravity of the tetrahedral structure in the material, more resonance bond components reduce the crystallization threshold, and the doping modification of the phase change material can be carried out according to the design requirement of the phase change unit.
In another embodiment, in an interface contact model of various matching layer materials and chalcogenide phase change materials, statistics shows that parameters of the Ti element and the chalcogenide phase change material under the conditions of bond length, bond angle, coordination number and covalent bond formation are well met (the sum of covalent radii of elements corresponding to the bond length and the covalent coordination number corresponding to covalent coordination configuration), and meanwhile, the corresponding frequency statistics distribution range is narrow and good consistency is achieved, so that the Ti element can be frequently used for matching chalcogenide phase change materials or electrode materials.
A terminal device comprising at least one processing unit and at least one memory unit, wherein the memory unit stores a computer program which, when executed by the processing unit, causes the processing unit to carry out the steps of the above-mentioned method.
A computer-readable medium, in which a computer program executable by a terminal device is stored, causes the terminal device to perform the steps of the above-mentioned method when the program is run on the terminal device.
It will be understood by those skilled in the art that the foregoing is only a preferred embodiment of the present invention, and is not intended to limit the invention, and that any modification, equivalent replacement, or improvement made within the spirit and principle of the present invention should be included in the scope of the present invention.
Claims (6)
1. A method for acquiring the performance of a phase-change material is characterized by comprising the following steps:
s1, obtaining a coordinate file of a phase change material cell to be analyzed, extracting a model parameter of the phase change material cell to be analyzed from the coordinate file, and storing the model parameter;
carrying out supercell processing on the model parameters of the phase change material unit cell to be analyzed, and extracting central point atomic data of each supercell unit to form new model parameters of the unit cell; the model parameters of the unit cell comprise model size of the unit cell, atomic number identification and position coordinate data corresponding to the atomic number identification one by one; storing the atomic number identifications and the position coordinate data which are in one-to-one correspondence with the atomic number identifications into an array in a global variable form;
s2, identifying and sequencing target atoms according to the atomic number identifications by using a coordinate bubbling method, calculating the distance between the target atoms and other atoms by using model parameters of the unit cells, judging the bonding state of the target atoms according to the distance and calculating corresponding bonding parameters;
traversing bonding states and bonding parameters of all target atoms, performing bond angle distribution statistics and coordination number distribution statistics, analyzing according to a statistical result to obtain a phase change crystallization threshold of the phase change material to be analyzed, selecting the phase change material or performing doping modification on the phase change material according to the crystallization threshold obtained by analysis, or matching the element to be analyzed with the corresponding phase change material or electrode material.
2. The method of claim 1, wherein the phase change material has a crystal mode structure or an amorphous mode structure.
3. The method for acquiring the performance of the phase-change material according to any one of claims 1-2, wherein the bonding parameters comprise bonding angle, bonding length and coordination number.
4. The method for obtaining the performance of the phase-change material as claimed in claim 3, wherein a mapping software is invoked to count the bonding parameters and map the bonding parameters.
5. A terminal device, comprising at least one processing unit and at least one memory unit, wherein the memory unit stores a computer program which, when executed by the processing unit, causes the processing unit to carry out the steps of the method according to any one of claims 1 to 4.
6. A computer-readable medium, characterized in that it stores a computer program executable by a terminal device, which program, when run on the terminal device, causes the terminal device to carry out the steps of the method according to any one of claims 1 to 4.
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