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Nucleation and growth of L1_(2)-Al_(3)RE particles in aluminum alloys:A first-principles study

Journal of Rare Earths 2023年第7期41卷 1116-1126,I0005页

作者： touwen fan Zixiong Ruan Feng Zhong Chaoyang Xie Xiaofeng Li Dongchu Chen Pingying Tang Yuanzhi Wu College of Science Hunan Institute of TechnologyHengyang 421002China Research Institute of Automobile Parts Technology Hunan Institute of TechnologyHengyang 421002China School of Materials Science and Engineering North University of Chin1Taiyuan 030051China School of Material Science and Hydrogen Energy Engineering Foshan UniversityFoshan 528001China Key Laboratory of New Electric Functional Materials of Guangxi Colleges and Universities Nanning Normal UniversityNanning 530023China

The internal mechanisms of nucleation and growth of L1_(2)-AI_(3)RE(RE=Sc,Y,La-Lu) second phases in Al alloys were investigated by combining first-principles calculations with quasi-harmonic approximation(QHA).The calculated results show that the diffusion rate D_s and chemical potential AG_V increase with the increase of *** the increase of atomic number,the D_s and the strain energy ΔE_(CS)increase firstly from Sc to La,and then decreases,while the calculated interface energy γ_(α/β) and ΔG_V show opposite *** on above calculated results,the critical nucleation radius R*and coarsening rate K_(LSW) are obtained from the classical nucleation theory(CNT) and LSW model of the Ostwald ripening of particles,*** the increase of atomic number,the R*increases firstly,and then decreases for all planes at finite *** the K_(LSW) shows opposite variation to the R^(*).From this point of view,it is reasonably speculated that Y and later RE elements can replace the expensive Sc for heat-resistance Al *** solubility c_(∞) of particles is usually very small at low temperature,and there is obvious solubility only when the temperature reaches 600 *** surface energies E_(sur) of AI_(3)RE compounds and Al solid solution are respectively larger and smaller than that of pure Al,respectively,except for the surface(001) and(110) of Al_(3)*** all planes,with the increase of atomic number of RE,E_(sur) decreases firstly from Sc to La,and then increases linearly to *** results are helpful for designing high performance heat-resistance Al alloys.

关键词： First-principles calculations Diffusion rate Quasi-harmonic approximation Particle nucleation and growth Rare earths

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The stability of deformation twins in aluminum enhanced by alloying elements

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Journal of Materials Science & Technology 2019年第11期35卷 2625-2629页

作者： Linghong Liu Jianghua Chen touwen fan Shunli Shang Qinqin Shao Dingwang Yuan Yu Dai Center for High-Resolution Electron Microscopy College of Materials Science and EngineeringHunan UniversityChangsha410082China College of Science Central South University of Forestry and TechnologyChangsha410004China Department of Materials Science and Engineering The Pennsylvania State UniversityUniversity ParkPA16802USA Advanced Corporation for Materials&Equipment Changsha410111China

Introducing and stabilizing twins in aluminum is a challenge for metals research due to their high formation *** first-principles calculations,we investigated the twin boundary segregation of alloying elements and their impact on the twin boundary energy in *** elements with small solubilities but strong interaction with twin boundary would significantly reduce twin boundary energies in aluminum at low *** increasing temperature,their segregation near twin boundary weakens,leading to their influence on twin boundary energies *** elements with large solubilities may greatly reduce the twin energies not only at low temperatures but also at high *** on careful analysis of charge density and atomic radius,it has been found that chemical difference has little influence on twin boundary energy whereas the atomic size effect plays a leading role in causing the change of twin boundary energy.

关键词： Twins Twin boundary energy Al alloy First-principles calculations

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Effects of Mn Content on Mechanical Properties of FeCoCrNiMn_(x)(0≤x≤0.3)High-Entropy Alloys:A First-Principles Study

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Acta Metallurgica Sinica(English Letters) 2021年第4期34卷 455-464页

作者： Hui Xiao Yu Liu Kai Wang Zhipeng Wang Te Hu touwen fan Li Ma Pingying Tang School of Materials Science and Hydrogen Energy Foshan UniversityFoshan528001China School of Mechatronics Engineering Foshan UniversityFoshan528001China State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body Hunan UniversityChangsha410082China College of Materials Science and Engineering Hunan UniversityChangsha410082China Key Laboratory of New Electric Functional Materials of Guangxi Colleges and Universities Nanning Normal UniversityNanning530023China

Effects of Mn content on mechanical properties of FeCoCrNiMn_(x)(0≤x≤0.3)high-entropy alloys(HEAs)are investigated via first-prmciples calculations combining EMTO-CPA *** physical parameters,including lattice *** constants,elastic modulus,Pugh’s ratio,anisotropy factors,Poisson’s ratio,Cauchy pressure,Vickers hardness,yield strength,and energy factor,are calculated as a function of Mn *** results show that the resistances to bulk,elastic,and shear deformation decrease with increasing Mn ***’s ratio B/G indicates that the ductility of FeCoCrNiMn_(x) HEAs has a remarkable reduction between 22 and 24% of Mn ***,Cauchy pressure suggests that the atomic bonding transforms from metallic to directional characteristic from 22 to 24% of Mn *** hardness and yield strength of FeCoCrNiMn HEA are intrinsically larger than those of FeCoCrNi *** nucleation easily occurs in FeCoCrNiMn HE A compared to FeCoCrNi HEA,and large dislocation width in FeCoCrNiMnO_(2) HE A results in low stacking-fault energy,which easily induces twinning *** work provides a valuable msieht for further theoretical and experimental study on the mechanical properties of FeCoCrNiMn_(x)(0≤x≤0.3)HEAs.

关键词： High-entropy alloys First-principles calculations Mechanical properties Elastic constants Energy factor

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First-principles exploration of the stabilization mechanism of long-period stacking ordered structures in high performance Al alloys

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Progress in Natural Science:Materials International 2020年第3期30卷 424-431页

作者： Zhipeng Wang Chao Jiang Qihong fang Feng Liu Bin Liu touwen fan Li Ma Pingying Tang State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body Hunan University School of Material Science and Energy Engineering Foshan University State Key Laboratory for Powder Metallurgy Central South University Key Laboratory of New Electric Functional Materials of Guangxi Colleges and Universities Nanning Normal University

Long-period stacking ordered(LPSO) structures, like 9 R, 12 R, 15 R and 18 R phases etc., play a key role in improving the mechanical properties of Al alloys. In the present study the Gaussian-Like distribution(GLD)model was utilized to investigate the effects of solute atoms(Cu, Fe, Ga, Ge, Li, Mg, Sc, Si, Sn, Sr, Ti, Y, Zn) on these phase stabilizations in Al alloys by first-principles calculations. The interaction energies between solute atoms and these phases were strictly calculated. The results suggested that the solute segregations showed different characteristics in these phase structures, and solute atoms(Ga, Ge, Si, Sn, Sr, Y) tended to segregate to the stacking fault(SF) planes of them, and Sr atom was the easiest to promote the stabilization of 15 R phase compared to other structures. High solute concentrations promoted the stabilizations of these phases, while high temperature inhibited their stabilizations. In the light of the degrees of reducing the intrinsic stacking fault energies(ISFEs), the solute atoms can be ranked by:(a) For 9 R and 12 R phases, Sr > Y > Sn > Sc;(b) For15 R and 18 R phases, Sr > Y > Sc > Sn. Thus, it may be concluded that Sr and Y atoms are hopeful to become the underlying candidates for exploring and exploiting high-performance Al alloys with LPSO structures.

关键词： Al alloys Long-period stacking-ordered structures Gaussian-like distribution First-principles calculations Solute atoms

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