Method for calculating layer concentration of alloying elements near nickel-based single crystal superalloy biphase interface
A technology of alloying elements and high-temperature alloys, applied in chemical process analysis/design, etc., can solve problems such as enhancing solid solubility, reducing service performance of high-temperature alloys, reducing solid solubility, etc., achieving low calculation costs and high reliability Effect
Pending Publication Date: 2021-10-26
BEIHANG UNIV
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Problems solved by technology
The distribution behavior of elements between the γ / γ' phases can significantly affect the creep properties and structural stability of superalloys, for example: the content of refractory elements (Re, Mo, W, Cr) in the γ phase increases, and the γ / γ' phase The degree of interface strengthening increases, thereby improving the creep performance of single crystal superalloys, but when the content of these elements is too high, it will promote the formation of TCP phase and reduce the service performance of superalloys
At the same time, the interaction between elements in the alloy will also affect the distribution behavior of alloying elements. For example, the addition of Re may inhibit the diffusion of other alloying elements into the γ' phase and reduce the distribution coefficient of other elements; the addition of Mo may enhance the Re The solid solubility in the γ matrix, while the addition of Ru reduces the solid solubility of Re in the γ matrix
The experimental research on the distribution of alloying elements at the γ / γ' interface mainly uses a three-dimensional atom probe, and it has been confirmed that Re, Cr, W and other alloying elements will exist at the γ / γ' interface, but the experimental method Studying the distribution behavior of alloying elements cannot explain its mechanism from a microscopic point of view, but first-principle calculations are a powerful tool for studying the essential properties of materials at the atomic scale, with high reliability and accuracy, so there are currently more A lot of literature is dedicated to studying the distribution behavior of elements through first-principle calculations, but in these research methods, the γ / γ' phase interface is simply separated, and the alloying elements are distributed and replaced in the γ' phase and the γ phase. , get the concentration ratio of each in the two phases, and then explain whether the elements are more likely to be solid-soluble in the γ phase or more likely to be solid-soluble in the γ' phase
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Embodiment 1
[0070] The calculation of layer concentration in pure γ / γ' interface and Re-containing γ / γ' interface is illustrated by taking the substitution of alloying element Mo as an example. The specific implementation will be divided into the following steps:
[0071] The first step: use (002)γ||(001)γ' coherent interface orientation stacking to form the γ / γ' interface system model, and determine the occupancy probability of alloying elements in each atomic layer near the γ / γ' interface ;
[0072] The second step: calculate the error that may be produced by the layer energy model of the layer where the alloying elements are located;
[0073] Step 3: The error of the layer energy model is within an acceptable range, and the layer energy of the layer where the alloying elements are located and the layer replacement energy before and after replacement are calculated;
[0074] Step 4: Calculate the layer concentration of alloying elements in a certain atomic layer, and evaluate the dist...
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The invention discloses a method for calculating the layer concentration of alloying elements near a nickel-based single crystal superalloy biphase interface. The method comprises the following steps: forming a gamma / gamma'interface system model by adopting (002) gamma (001) gamma' coherent interface orientation accumulation, and determining the occupancy probability of the alloying elements in each atomic layer near the gamma / gamma' interface; proposing a calculation model of layer energy of alloying elements; calculating the layer displacement energy of the alloying element before and after displacement of the gamma / gamma'interface system; and calculating the layer concentration of the alloying element in a certain atomic layer, and evaluating the distribution behavior of the alloying element gamma / gamma'. According to the method, the influence of the interface on the distribution behavior of the alloying elements is considered, the range is narrowed, the concentration of the alloying elements in a certain atomic layer near the interface is meticulously researched, and the distribution behavior of the alloying elements in a pure gamma / gamma'interface system and a gamma / gamma 'interface system containing other doping elements can be intuitively reflected.
Description
technical field [0001] The invention relates to the field of nickel-based single-crystal superalloys, in particular to a method for calculating the layer concentration of alloying elements near the dual-phase interface of nickel-based single-crystal superalloys. Background technique [0002] Nickel-based single crystal superalloys are widely used in aero-engines and industrial gas turbine blades due to their excellent high-temperature mechanical properties, corrosion resistance and oxidation resistance. Nickel-based single crystal superalloys contain cubic γ' phases with a volume fraction of about 70%, and these γ' phases are coherently precipitated from the γ matrix, and the high volume fraction of γ' phases can inhibit dislocation slip in the γ phase. Moved to the γ' phase to improve the high temperature strength of the alloy; in addition, because the γ / γ' is a coherent interface, there is a coherent stress, which is easy to generate an interfacial dislocation network, whi...
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IPC IPC(8): G16C20/10
CPCG16C20/10
Inventor赵文月李春龙胡鹏裴延玲李树索宫声凯
OwnerBEIHANG UNIV