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Atomic Interchange Potentials Calculation of Ni-Al-Cr Alloy Based on Microscopic Phase-field Method

机译：基于微观相场法的Ni-Al-Cr合金原子交换势计算

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The effects of increasing atomic interchange potentials to the precipitation process and microstructure of Ni-Al-Cr alloy have been simulated based on the microscopic phase-field theory. The first nearest neighbour atomic interchange potentials of Ni-Al-Cr alloy's for L1_2 and D0_(22) phase was calculated out according to the formula which were referenced on the relation equation between atomic interchange potentials and long range order parameters by Khachaturyan. The results indicated that Ni-Al (W_(Ni-Al)) and Ni-Cr (W_(Ni-Cr))'s first nearest neighbor atomic interaction potentials will increase linearly while the temperatures rose. Moreover W_(Ni-Al) increased but W_(Ni-Cr) decreased roughly linearly if Al atom's concentration rose, and conversely inversed. In addition, these atomic interchange potentials changing with temperature and concentration were in good agreement with earlier study.

机译：基于微观相场理论，模拟了增加原子交换电位对镍铬合金沉淀过程的影响和微观结构。根据khachaturyan的原子交换电位和长距离阶参数之间的关系方程，根据khachaturyan的长距离阶参数的关系方程来计算Ni-Al-Cr合金的第一个最接近的邻接原子交换电位和D0_（22）相。结果表明，Ni-Al（W_（Ni-A1））和Ni-Cr（W_（Ni-Cr））的第一邻居原子相互作用电位在温度上升时将线性增加。此外，如果Al Atom的浓度升高，则增加（Ni-Al），但W_（NI-CR）大致线性降低，并且反映反转。此外，这些原子交换电位随温度和浓度而改变的潜力与早期的研究吻合良好。

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《Chinese materials congress》|2013年|739-746|共8页
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Weiping Dong; Zhang Jing; Chen Zheng;
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Microscopic phase-field; The first nearest neighbor; Atomic interchange potentials; Ni-Al-Cr alloy;

机译：微观相场第一近邻;原子交换势;镍铝铬合金;

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1. Atomic Interchange Potentials Calculation of Ni-Al-Cr Alloy Based on Microscopic Phase-field Method [J] . Weiping Dong, Zhang Jing, Chen Zheng Materials science forum . 2013,第期

机译：基于微观相场法的Ni-Al-Cr合金原子交换势计算
2. Inversion Calculation of the Interatomic Potentials for Ni_(0.75)Al_xMo_(0.25-x) Alloy Employing Microscopic Phase-Field Model [J] . Ma Qingshuang, Ma Zongqing, Zhao Yuhong, Science of advanced materials . 2018,第6期

机译：Ni_（0.75）Al_xMo_（0.25-x）合金原子间势势的微观相场反演计算
3. Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions: III. Extension of the PESP method for calculation of electrostatic potential-derived atomic charges to compounds containing Li+, Na+, Mg2+, K+, Ca2+, Zn2+, and I [J] . Marynick DS. Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 1998,第13期

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4. Atomic Interchange Potentials Calculation of Ni-Al-Cr Alloy Based on Microscopic Phase-field Method [C] . Weiping Dong, Zhang Jing, Chen Zheng Chinese materials congress . 2013

机译：基于微观相场法的Ni-Al-Cr合金原子交换电位计算
5. Atomic-Scale Simulations of Si-Ge-Sn Alloys Using Deep-Learning-Based Interatomic Potentials [D] . Dabir, Anirudh. 2021

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6. Application of Finite Element Phase-field and CALPHAD-based Methods to Additive Manufacturing of Ni-based Superalloys [O] . Trevor Keller, Greta Lindwall, Supriyo Ghosh, -1

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7. Microscopic Phase-field Simulation of Effects of Re-ageing Temperature on Precipitation of Ni-Al-Cr Alloys [O] . Jixiang Zhang, Zheng Chen, Qingbo Lai, 2009

机译：时效温度对Ni-Al-Cr合金沉淀影响的微观相场模拟
8. Application of a Ternary Phase-Field Model to Precipitation Behavior in Ni-Al-Cr Alloys (Preprint) [R] . Simmons, J. P., Woodward, C., Wen, Y. H. 2009

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Atomic Interchange Potentials Calculation of Ni-Al-Cr Alloy Based on Microscopic Phase-field Method

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