高强度低合金钢热处理过程中碳氮化物的形成和合金元素的析出。原子论的建模

P. V. Shilyaev, P. A. Stekanov, V. L. Kornilov, F. V. Kaptsan, V. N. Urtsev, A. Shmakov, D. M. Khabibulin, N. Urtsev, Y. Gornostyrev, V. Schastlivtsev, O. Sych, S. Platov
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引用次数: 0

摘要

了解控制合金元素沉淀形成的过程,它们的组成和形态对于选择最佳的热处理方案,提供所需的低合金钢的组织状态和性能是重要的。讨论了使用原子模拟和从头计算的现代方法来研究取决于钢成分和温度的析出机制和条件。用电子密度泛函理论计算了γ-Fe中Ti、V、Nb碳化物和氮化物的生成焓,并根据钢的组成确定了它们的溶解温度。所得结果与实验数据及CALPHAD法计算结果吻合较好。计算了合金原子与杂质元素之间的电子结构、混合焓、有效相互作用能。结果表明,铁的磁性状态是决定合金元素间相互作用性质的重要因素。结果表明,随着α-Fe由铁磁态向顺磁态转变,表征体系分解倾向的混合焓增大。在强磁α-Fe中,有利于形成Cu的析出相,以及Cu - al、Cu - ni和NiAl有序相混合组成的颗粒。研究表明,在工艺过程中可以形成cu基析出物。α-Fe向顺磁态的转变导致合金元素间的相互作用增加(Cu-Cu和Cu-Ni的相互作用除外)。结果,合金元素的额外组合出现,它们之间的相互作用导致沉淀的形成。同时,在γ-Fe中,只能形成以Mo和Nb为基体的析出相。讨论了磁性在析出相形成中的作用及其对γ→α-相变的影响。研究结果为生产高强度低合金钢的强化技术奠定了基础。
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Formation of carbonitrides and precipitation of alloying elements during thermomechanical treatment of high-strength low-alloy steels. Atomistic modeling
Understanding the processes that control the formation of precipitates of alloying element, their composition and morphology is important for the choosing of optimal regimes of thermomechanical treatment, providing the required structural state and properties of low-alloyed steels. The use of modern methods of atomistic modeling and ab initio calculations to study the mechanisms and conditions of precipitation depending on the steel composition and temperature is discussed. The enthalpy of formation of Ti, V, Nb carbides and nitrides in γ-Fe was calculated using the methods of the theory of the electron density functional and the temperatures of their dissolution were determined in dependence on the composition of the steel. The results obtained agree with the experimental data and obtained by the CALPHAD method. Calculations of the electronic structure, enthalpy of mixing, energy of effective interactions between atoms of alloying and impurity elements have been performed. It was shown that an essential factor determining the nature of the interaction between alloying elements was the magnetic state of iron. It has been established that the enthalpy of mixing, which expresses the tendency of the system to decomposition, increases with the transition of α-Fe from the ferromagnetic to the paramagnetic state. In ferromagnetic α-Fe energetically, the formation of precipitates of Cu, as well as particles of a mixed composition of Cu‒Al, Cu‒Ni and an ordered phase of NiAl are preferable. It has been shown that precipitates Cu-based can be formed during technological times. The transition of α-Fe to the paramagnetic state results in increase of interactions between alloying elements (the exception is the interaction of Cu‒Cu and Cu‒Ni). As a result, additional combinations of alloying elements appear, the interaction between which lead to the formation of precipitates. At the same time, in γ-Fe, precipitates can be formed only based on Mo and Nb. The role of magnetism in the formation of precipitates and their influence on the γ→α-transformation is discussed. It has been shown that the results obtained make a base for enhancement technologies of high-strength low-alloyed steel production.
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