Effects of local geometry distortion at the Al/Al2Cu interfaces on solute segregation

doi:10.1039/d0cp00067a

	Effects of local geometry distortion at the Al/Al2Cu interfaces on solute segregation
	Zhang, Xuemei 1,2; Zhang, Yongsheng 1,2
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2020-02-21
卷号	22
ISSN号	1463-9076
DOI	10.1039/d0cp00067a
通讯作者	Zhang, Yongsheng(yshzhang@theory.issp.ac.cn)
英文摘要	Interfaces in materials play a critical role in a wide range of functional properties. The heterophase semicoherent interface is one of the most difficult systems in density functional theory (DFT) simulations. We have studied the segregation energies of different solutes (Si, Mg and Zn) at the Al/Al2Cu (semi)coherent interfaces based on the linear combination of atomic orbitals (LCAO). Our DFT-LCAO computed segregation energies of solutes at the Al/Al2Cu coherent interface are in good agreement with the DFT-PAW calculations. However, at the Al/Al2Cu semicoherent interface, results from the LCAO calculations are significantly different to those obtained using the PAW method. The local geometry distortion in the semicoherent interface region significantly influences the solute energetics. Considering the distortion, the segregation energies of solutes well explain the trend of the experimentally measured solute concentrations, such as the higher solute Si concentration at the semicoherent interface than that at the coherent interface, and the similar Si concentration across the semicoherent interface. The lattice mismatch effect on the solute segregation energy is investigated as well. At low lattice mismatch (0.25%), the segregation energies of Si and Mg are almost compatible. Our results shed light on improving the theoretical predictions for interfaces to determine accurate functional properties.
资助项目	National Natural Science Foundation of China[11774347]
WOS关键词	MOLECULAR-DYNAMICS ; ALUMINUM-ALLOYS ; AL ; PSEUDOPOTENTIALS ; PRECIPITATION ; THETA'/AL
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000518624400037
资助机构	National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/103821]
专题	中国科学院合肥物质科学研究院
通讯作者	Zhang, Yongsheng
作者单位	1.Chinese Acad Sci, Key Lab Mat Phys, Inst Solid State Phys, Hefei 230031, Peoples R China 2.Univ Sci & Technol China, Sci Isl Branch, Grad Sch, Hefei 230026, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Xuemei,Zhang, Yongsheng. Effects of local geometry distortion at the Al/Al2Cu interfaces on solute segregation[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2020,22.
APA	Zhang, Xuemei,&Zhang, Yongsheng.(2020).Effects of local geometry distortion at the Al/Al2Cu interfaces on solute segregation.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,22.
MLA	Zhang, Xuemei,et al."Effects of local geometry distortion at the Al/Al2Cu interfaces on solute segregation".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 22(2020).