Prediction of Synthesis Condition and Magnetic Property of Screened Metallic Double-Perovskite Antiferromagnet Mn<sub>2</sub>FeOsO<sub>6</sub>

LI Jun; JIN Shangjian; ZHAO Shuang; YAO Daoxin; LI Manrong

doi:10.11858/gywlxb.20230783

Volume 38 Issue 1

Feb 2024

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Chinese Journal of High Pressure Physics > 2024 > 38(1): 010105.

XI Xiao-Bo, MIAO Hong, ZHAO Li, ZHU He-Lin, ZHANG Rui-Hong, JIN Yi-Fu. Study on Residual Stress of Big Tilling Depth Rotary Blade for Laser Shock Peening[J]. Chinese Journal of High Pressure Physics, 2015, 29(1): 52-58. doi: 10.11858/gywlxb.2015.01.009

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LI Jun, JIN Shangjian, ZHAO Shuang, YAO Daoxin, LI Manrong. Prediction of Synthesis Condition and Magnetic Property of Screened Metallic Double-Perovskite Antiferromagnet Mn₂FeOsO₆[J]. Chinese Journal of High Pressure Physics, 2024, 38(1): 010105. doi: 10.11858/gywlxb.20230783

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Prediction of Synthesis Condition and Magnetic Property of Screened Metallic Double-Perovskite Antiferromagnet Mn₂FeOsO₆

doi: 10.11858/gywlxb.20230783

LI Jun^1
,,
JIN Shangjian²,
ZHAO Shuang³,
YAO Daoxin^{2,*
,
,},
LI Manrong^{3, 4,*
,
,}

1.
Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao 066004, Hebei, China
2.
State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics, Sun Yat-sen University, Guangzhou 510275, Guangdong, China
3.
Key Laboratory of Bioinorganic and Synthetic Chemistry of Ministry of Education, School of Chemistry, Sun Yat-sen University, Guangzhou 510275, Guangdong, China
4.
School of Science, Hainan University, Haikou 570228, Hainan, China

Funds: National Natural Science Foundation of China (22090041, 11974432, 92165204); National Key Research and Development Program of China (2018YFA0306001, 2022YFA1402802); Guangdong Basic and Applied Basic Research Foundation (2019A1515011337); Natural Science Foundation of Hebei Province (A2021203010); Leading Talent Program of Guangdong Special Projects (201626003); International Quantum Academy of Shenzhen (SIQSE202102); Program for Guangdong Introducing Innovative and Entrepreneurial Teams (2017ZT07C069)

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Author Bio:
LI Jun (1987－ ), male, lecturer, primarily engaged in research related to computational physics simulations. E-mail: ljcj007@ysu.edu.cn
Corresponding author: YAO Daoxin (1973－), male, professor, primarily engaged in research on condensed matter theory. E-mail: yaodaox@mail.sysu.edu.cn; LI Manrong (1977－), male, professor, primarily engaged in research on the physics and chemistry of materials under extreme conditions. E-mail: limanrong@mail.sysu.edu.cn
Received Date: 08 Nov 2023
Rev Recd Date: 25 Dec 2023
Accepted Date: 25 Dec 2023
Issue Publish Date: 05 Feb 2024

Abstract

Abstract

We present a theoretical approach for predicting the electron configuration, polymorph, synthesis condition, and physical properties of complex magnetic double perovskite compounds. Our method is reasonable and computationally efficient, allowing us to identify an antiferromagnetic (AFM) metallic material, namely Mn₂FeOsO₆, with a high AFM Néel transition temperature (T_N). Through extensive analysis, we demonstrate that Mn₂FeOsO₆ possesses a high density of states near the Fermi level and an AFM configuration, resulting in a zero total magnetic moment. Our findings suggest that the expectedT_N of Mn₂FeOsO₆ is as high as 680 K, representing a potential breakthrough in the field of spintronics. We have also constructed a sophisticated magnetic model for this material, and obtained a reasonably reliable magnetic excitation spectrum potentially comparable with neutron scattering spectra. This theoretical approach provides synthesis conditions that are consistent with many synthesized double perovskite compounds in experiments, and it holds promise for the prediction of other complex magnetic configurations. Our study may play a key role in the big data prediction of novel double perovskite materials.
- double-perovskite,
- antiferromagnet,
- Mn₂FeOsO₆

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1. 引言

旋耕刀是旋耕机作业最主要的受力部件, 也是最易受损的部件, 其性能直接影响旋耕机的作业效率和耕作质量。随着社会生产力的急剧发展, 大马力旋耕机的使用成为农业机械化发展的必然趋势, 而大耕深旋耕刀的加工制造成为关键技术难题。目前, 大耕深旋耕刀的制造工艺为同比例放大法, 即按比例将原有旋耕刀回转半径扩大至350 mm, 这就带来刀面是否加厚的问题。事实证明^[1], 当刀面厚度不增加时, 机具耕作100 h内的刀具折断率高达30%以上; 当刀面厚度同比例增加时, 机具耕作100 h内的刀具折断率仍在20%左右, 且两种情况下后者的能耗增加了15%。为节省能耗、减少刀具材料使用, 不宜增加刀面厚度, 通过合适的表面处理提高刀具性能是一种有效方法^[2-5]。

激光冲击强化(Laser Shock Peening, LSP)技术是一种新型的表面技术, 目前已广泛应用于材料表面改性的研究。激光冲击强化采用几十纳秒的短脉冲高峰值功率密度(> 10⁹ W/cm²)激光辐射向金属表层, 使金属表面涂覆的保护层吸收激光能量并发生爆炸性气化蒸发, 产生大于1 GPa高压等离子体冲击波, 利用冲击波的力效应使表层材料微观组织发生变化引入残余压应力, 从而提高金属材料抗疲劳、耐磨损和防应力腐蚀等性能^[6-8]。

旋耕刀切土时受到的土壤阻力大多集中在刀具的正切削刃上, 会导致旋耕刀刀柄处产生较大的集中应力, 刀柄在循环交变应力的作用下极易形成疲劳裂纹并失效^[9-12]。为解决这一问题, 可在刀柄应力集中部位引入残余压应力以抵消旋耕刀作业时的外界应力, 抑制或减缓疲劳裂纹的产生, 提高刀具使用寿命。本研究借助ANSYS分析出旋耕刀应力集中区域, 并模拟激光冲击试验得出残余应力引入情况, 同时采用激光冲击强化技术处理应力集中部位, 利用X射线衍射法对残余应力进行测试, 讨论激光冲击强化处理后刀面的残余应力的影响。

2. 理论分析

2.1 旋耕刀受力分析

旋耕机作业时, 旋转刀对土壤进行切削、破碎及抛掷, 土壤对旋耕刀的反作用力构成了土壤阻力^[13]。刀具在切削土壤时, 其耕作深度及切削土壤面均先由小到大, 后由大到小, 其在土壤中的位置也不断变化, 所以刀具受到土壤阻力的大小、方向和作用点在其切削土壤时是不断变化的。在切土过程中, 刀具基本不受轴向力的作用, 可将阻力F沿x、z两个坐标轴分解成F_x、F_z两分力, 则有

$\left\{\begin{array}{l} \boldsymbol{F}=\boldsymbol{F}_{x}+\boldsymbol{F}_{z} \\ F=\sqrt{F_{x}^{2}+F_{z}^{2}} \end{array}\right.$

(1)

旋耕刀的回转半径为350 mm, 耕作深度为21 cm, 刀面切土宽度为6 cm, 土壤阻力计算公式为

$R_{x}=0.7 a b K$

(2)

式中:R_x为土壤阻力, N;a为刀面切土宽度, cm;b为耕作深度, cm;K为土壤比阻, N·cm^-2。一般土壤的K为4~5 N·cm^-2, 粘土的K为6~8 N·cm^-2, 本研究K取7 N·cm^-2, 根据公式(2)可求出旋耕刀所受土壤阻力R_x约为620 N。

2.2 有限元应力仿真

在PRO/E 5.0中建立回转半径为350 mm、刀面厚度为7 mm的旋耕刀三维模型, 并将模型导入ANSYS中进行有限元分析。65Mn旋耕刀的弹性模量E为208 GPa, 泊松比n为0.288。采用Solid 168单元将模型自动划分网格, 共计86 021个节点、53 902个单元。在旋耕刀柄两个侧面及顶面与连接孔处施加约束, 并在受力处施加620 N的集中载荷, 最后运算求解。

图 1(a)为旋耕刀的位移分布等值线图, 工作时旋耕刀的最大位移可以达到0.508 mm, 发生在旋耕刀切削土壤时的正切削刃和侧切削刃处, 而且位移变形是向两边等距递减的, 由于旋耕刀柄固定, 切土时正切削刃和侧切削刃受力, 因而此处变形较大。图 1(b)为旋耕刀的应力分布等值线图, 旋耕刀柄外弯角处应力最为集中, 最大拉应力达到303 MPa, 旋耕刀工作时该处极易折断。

图 1 (a) 位移分布等值线图(b)应力分布等值线图

Figure 1. (a) Isoline of displacement distribution (b) Isoline of stress distribution

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3. 激光冲击强化有限元仿真

3.1 材料本构方程确定

旋耕刀采用65Mn为材料, 其主要化学成分为(质量分数, %):C 0.65, Si 0.26, Mn 1.10, S 0.002, P 0.019, Cr 0.02, Ni 0.01, Cu 0.01, Fe余量。材料在激光冲击过程中产生动态变形, 因此在选择材料应力-应变本构方程时, 静态方程已经不能反映材料的真实响应, 必须用动态本构方程替代。一般材料的动态本构方程, 目前较多采用Johnson-Cook方程^[14], 其本构方程为

$\sigma=\left(A+B \varepsilon^{n}\right)\left[1+C \ln \left(\frac{\dot{\varepsilon}}{\dot{\varepsilon}_{0}}\right)\right]\left[1-\left(\frac{\theta-\theta_{\mathrm{r}}}{\theta_{\mathrm{m}}-\theta_{\mathrm{r}}}\right)^{m}\right]$

(3)

式中:ε、θ分别为应变和温度为应变率分别为参考应变率和参考温度; θ_m为材料熔点; A、B、n、C、m为待定系数, A、B、n表征材料应变强化项系数, C表征材料应变率强化项系数, m表征材料热软化系数。

3.2 激光冲击波等效载荷计算

段志勇等^[15]在实验基础上, 提出了一个与实际比较相符的半经验型激光冲击波估计模型公式

$p_{\max }=0.8 \sqrt{\rho I_{0}}$

(4)

式中:p_max为激光峰值压力, GPa; ρ为折合密度, g/cm³; I₀为激光功率密度, GW/cm²。折合密度公式为

$\frac{2}{\rho}=\frac{1}{\rho_{1}}+\frac{1}{\rho_{2}}$

(5)

式中:ρ₁为约束层密度, g/cm³; ρ₂为靶材密度, g/cm³。激光功率密度公式为

$I_{0}=\frac{E}{\pi r^{2} \tau}$

(6)

式中:E为激光能量, J;τ为激光脉宽, ns;r为光斑半径, mm。

已知水密度ρ₁=1 g/cm³, 靶材密度ρ₂=7.85 g/cm³, 算得折合密度ρ=1.774 g/cm³; 激光能量E=10 J, 脉冲宽度τ=30 ns, 光斑半径r=3 mm, 算得激光功率密度I₀=1.179 GW/cm², 激光峰值压力p_max=1.16 GPa。激光冲击波作用时间为激光脉宽的3倍左右甚至更高^[16], 实验采用的激光脉宽为30 ns, 取激光冲击波作用时间为100 ns, 其冲击波作用压力与时间的关系如图 2所示, 在50 ns时的压力最大, 最大压力值为1.16 GPa。

图 2 激光冲击波加载曲线

Figure 2. Shock wave of laser loading curve

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3.3 有限元仿真计算

采用Solid 70单元划分网格并定义材料属性, 设定环境温度为22 ℃, 设定对流及辐射边界条件, 并在应力集中区域的旋耕刀另一侧面设定绝热边界条件。在应力集中部位施加高斯表面热源, 由于区域面积较小, 高斯热源固定施加在待冲击区域中心, 设定载荷步选项和分析选项运算求解, 得到温度场模型。

进行应力分析时, 通过前处理模块定义温度场, 按图 2中激光冲击波加载曲线定义载荷函数, 采用Solid 45单元重新划分网格并定义材料属性, 在应力集中区域定义加载单元组元, 将定义的冲击压力载荷施加在定义的单元组元。同时在单元组元对应的模型各个表面施加透射条件将应力波透射, 防止过大的应力波使模型发生弯扭变形影响仿真结果。最后施加约束并设置求解选项进行运算, 输出表面残余应力结果。

4. 试验材料与方法

激光冲击强化前, 将激光冲击强化区域进行抛光, 利用超声波清洗器将试样在乙醇中清洗15 min, 除去表面油污等杂质, 最后烘干试样^[17]。采用铝箔作为激光冲击的金属涂敷层, 铝箔涂层长为25 mm, 宽为10 mm, 厚为0.1 mm。将铝箔粘贴在旋耕刀应力最集中的刀柄外弯角处, 如图 3(a)所示。使用专用夹具将贴有铝箔的旋耕刀夹于激光冲击强化处理工作台。用水作约束层, 水流厚度为0.5 mm。试验采用江苏大学Gaia-R系列高能量脉冲灯抽运YAG激光器, 激光器调整冲击参数为:激光能量10 J, 波长1.06 μm, 脉冲宽度30 ns, 频率0.1 Hz, 光斑直径6 mm。

图 3 (a) 旋耕刀冲击强化前准备(b)残余应力测点位置

Figure 3. (a) The preparation before LSP (b) Residual stress measuring point location

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利用超声波清洗器将试样在丙酮溶液中清洗15 min, 并用酒精反复冲洗, 最后吹干^[18-19]。采用MSF-3M型X射线应力测定仪进行残余应力测量, 应力测试取点如图 3(b)所示。X射线分析测试条件为V靶材, 所用衍射晶面为α-Fe(211)衍射晶面, 交相关方法定峰^[20]。

5. 结果分析与讨论

5.1 激光冲击仿真与试验实测对比

从ANSYS后处理输出各测试点的表面残余应力仿真值, 对比试验实测数据, 如图 4所示。各测点的仿真值与实测值曲线呈上下交替分布, 曲线拟合较好, 误差在±20 MPa内。仿真值呈下凹状态, 主要是因为ANSYS中施加的高斯热源为固定热源, 且集中施加在冲击区域的中心, 造成中心温度向边缘扩散, 结果表现为整个区域中心的残余压应力明显高于周边。同理, 实测值呈现下凹状态也是因为激光冲击时, 光斑对准区域中心, 中心受热过大, 从而残余应力的引入明显多于周边。

图 4 激光冲击仿真与实测残余应力

Figure 4. Residual stress datum of simulation and experiment after LSP

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利用ANSYS模拟激光冲击强化, 其在材料表层引入的残余应力与试验实测的结果吻合得较好, 说明ANSYS可完成激光冲击强化试验, 且误差在允许范围内, 通过此类仿真分析研究, 可对激光冲击强化的工艺参数进行优化, 进一步提高材料性能。

5.2 激光冲击前后残余应力比

图 5(a)、图 5(b)分别是激光冲击前后旋耕刀表面材料残余应力沿x、y轴的分布情况, 未经强化的平均残余压应力仅为146.90 MPa, 强化后的平均残余压应力达到390.70 MPa, 提高了166%。经激光冲击强化后, 最大残余压应力达到412.25 MPa, 在冲击区域的中心位置; 最小残余压应力为375.82 MPa, 在冲击区域的最边缘位置。同时, 冲击后沿x轴及y轴方向的残余应力误差大小在±20 MPa内, 说明整个冲击强化区域的残余应力分布均匀, 无应力集中现象, 说明激光冲击强化能有效提高材料表层残余应力。

图 5 冲击前、后的残余应力

Figure 5. Residual stress before and after LSP

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由于旋耕刀工作环境恶劣, 且工作时间较长, 易存在应力集中, 引发疲劳裂纹, 激光冲击强化处理引入的残余压应力可消除应力集中的影响, 减慢或抑制裂纹的扩展, 能起到提高板料疲劳寿命的作用, 进而提高旋耕刀使用寿命。

6. 结论

(1) 利用ANSYS对旋耕刀进行应力分析, 得出旋耕刀柄外弯角处应力最为集中, 最大拉应力达到303 MPa, 与日常刀具易受损折断处的位置基本吻合。

(2) ANSYS可模拟激光冲击强化工艺, 其算得的残余应力引入值与试验实测的结果吻合很好, 误差在±20 MPa内, 通过仿真分析可优化相关工艺参数, 进一步提高材料性能。

(3) 经激光冲击强化处理的旋耕刀表层材料残余压应力明显增大, 最大残余压应力达412.25 MPa, 可消除旋耕刀在恶劣工况下应力集中的影响, 减慢或抑制裂纹的扩展, 提高材料疲劳寿命。

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