Computing grain boundary diagrams of thermodynamic and mechanical properties

Hu, Chongze1,2; Li, Yanwen3; Yu, Zhiyang3,4; Luo, Jian1,2

2021-10-01

10.1038/s41524-021-00625-2

NPJ COMPUTATIONAL MATERIALS   影响因子和分区

2057-3960

Computing the grain boundary (GB) counterparts to bulk phase diagrams represents an emerging research direction. Using a classical embrittlement model system Ga-doped Al alloy, this study demonstrates the feasibility of computing temperature- and composition-dependent GB diagrams to represent not only equilibrium thermodynamic and structural characters, but also mechanical properties. Specifically, hybrid Monte Carlo and molecular dynamics (MC/MD) simulations are used to obtain the equilibrium GB structure as a function of temperature and composition. Simulated GB structures are validated by aberration-corrected scanning transmission electron microscopy. Subsequently, MD tensile tests are performed on the simulated equilibrium GB structures. GB diagrams are computed for not only GB adsorption and structural disorder, but also interfacial structural and chemical widths, MD ultimate tensile strength, and MD tensile toughness. This study suggests a research direction to investigate GB composition-structure-property relationships via computing GB diagrams of thermodynamic, structural, and mechanical (or potentially other) properties.

SCI ; EI

英语

其他

Chemistry ; Materials Science

Chemistry, Physical ; Materials Science, Multidisciplinary

WOS:000702681500001

NATURE PORTFOLIO

20214010988046

Aluminum alloys ; Graphic methods ; High resolution transmission electron microscopy ; Molecular dynamics ; Monte Carlo methods ; Scanning electron microscopy ; Structural properties ; Tensile strength ; Tensile testing ; Thermodynamic properties

Structural Design:408 ; Aluminum Alloys:541.2 ; Thermodynamics:641.1 ; Optical Devices and Systems:741.3 ; Physical Chemistry:801.4 ; Mathematical Statistics:922.2 ; Materials Science:951

Web of Science

1.Univ Calif San Diego, Dept Nanoengn, La Jolla, CA 92093 USA
2.Univ Calif San Diego, Program Mat Sci & Engn, La Jolla, CA 92093 USA
3.Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350002, Fujian, Peoples R China
4.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Guangdong, Peoples R China

Hu, Chongze,Li, Yanwen,Yu, Zhiyang,et al. Computing grain boundary diagrams of thermodynamic and mechanical properties[J]. NPJ COMPUTATIONAL MATERIALS,2021,7(1).

Hu, Chongze,Li, Yanwen,Yu, Zhiyang,&Luo, Jian.(2021).Computing grain boundary diagrams of thermodynamic and mechanical properties.NPJ COMPUTATIONAL MATERIALS,7(1).

Hu, Chongze,et al."Computing grain boundary diagrams of thermodynamic and mechanical properties".NPJ COMPUTATIONAL MATERIALS 7.1(2021).