Effects of temperature and grain size on diffusivity of polycrystalline tungsten via molecular dynamic simulation
Source abstract
Abstract
The effects of grain size and temperature on the self-diffusion of polycrystalline tungsten (W) were studied using molecular dynamic simulation, focusing on the relationship between grain boundary diffusivity (DGB), grain diffusivity (DGrain), and effective diffusivity (Deff). The results show that DGB and DGrain have a strong dependence on temperature and become larger with an increase in temperature. However, grain boundaries, which serve as the interstitial regions between grains, lack the perfect lattice structure characteristic of the grain, resulting in lower diffusion energy barriers and consequently forming rapid diffusion paths for atoms. As a result, the DGB is larger than the DGrain. It is worth noting that grain size has a small effect on DGB, while Deff increases with a decrease in grain size and an increase in temperature. In addition, the Deff of the overall model is in good agreement with the Deff calculated through the volume fraction weighted model equation. This indicates that their relationship can be quantitatively correlated by the structural characteristics of polycrystalline materials, reflecting the influence of different diffusion paths.
Source: crossref · Quality: baseline
Research context
OpenAlex topics: Metal and Thin Film Mechanics · Advanced materials and composites · Microstructure and mechanical properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
College of Mechanical Engineering, Zhejiang University of Technology 1 , Hangzhou 310014,
College of Mechanical Engineering, Quzhou University 2 , Quzhou 324000,
References (43)
Show source-provided references
1. Middle of line: Challenges and their resolution for FinFET technology
2. An efficient methodology to evaluate BEOL and MOL TDDB in advanced nodes
3. Topological semimetals for advanced node interconnects10.1016/j.isci.2024.111460 ↗
4. Chapter 2—Process integration for on-chip interconnects10.1016/B978-0-443-13523-1.00012-0 ↗
5. Materials for interconnects10.1557/s43577-021-00192-3 ↗
6. Alternative metals for advanced interconnects
7. Materials quest for advanced interconnect metallization in integrated circuits10.1002/advs.202207321 ↗
8. Selecting alternative metals for advanced interconnects10.1063/5.0224027 ↗
9. On the potential of tungsten as next-generation semiconductor interconnects10.1007/s13391-017-1610-5 ↗
10. 2022 · 221
11. Research on the electromigration failure of W interconnects under high-temperature environment
12. Parameter estimation using EM algorithm for lifetimes from step-stress and constant-stress accelerated life tests with interval monitoring10.1109/tr.2019.2957710 ↗
13. System-level simulation of electromigration in a 3 nm CMOS power delivery network: The effect of grid redundancy, metallization stack and standard-cell currents
14. Multi-physics simulation of electromigration in Cu interconnect
15. Investigation on electromigration-induced failure and reservoir effect in AlCu interconnects10.3390/mi16040458 ↗
16. Electromigration—A brief survey and some recent results10.1109/t-ed.1969.16754 ↗
17. Microstructure evolution and failure mechanism of electromigration in Ag-alloy bonding wire10.1016/j.jallcom.2022.165266 ↗
18. Fast parallel algorithms for short-range molecular dynamics10.1006/jcph.1995.1039 ↗
19. An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules10.1063/1.477483 ↗
20. Atomistic modeling of diffusion coefficient in fusion reactor first wall material tungsten10.1016/j.applthermaleng.2014.07.054 ↗
21. Dynamics of self-interstitial structures in body-centred-cubic W studied by molecular dynamics simulation10.1088/0953-8984/12/1/307 ↗
22. Interatomic potential for the simulation of diffusion processes in tungsten10.1063/1.5132064 ↗
23. Mass transport and thermal properties of liquid (melting to boiling point) tungsten: A molecular dynamics simulations10.1088/1402-4896/ad0269 ↗
24. The N-body interatomic potential for molecular dynamics simulations of diffusion in tungsten10.1016/j.commatsci.2021.110962 ↗
25. Influence of temperature gradients on helium diffusion and clustering in tungsten: A molecular dynamics study10.1016/j.fusengdes.2024.114687 ↗
26. Hydrogen interaction with vacancy defects in tungsten: Unraveling the influence on diffusion mechanisms and mechanical properties10.1016/j.ijhydene.2024.01.114 ↗
27. Diffusion and incidence of helium on tungsten surface10.1016/j.jnucmat.2023.154689 ↗
28. Grain boundary and lattice diffusion in nanocrystal α-iron: An atomistic simulation study10.1016/j.physa.2017.04.070 ↗
29. Grain boundary diffusion: Recent progress and future research10.1016/s0921-5093(98)00978-2 ↗
30. Self-diffusion in <100> symmetrical tilt grain boundaries in tungsten: Molecular dynamics simulation10.1016/j.matlet.2024.137480 ↗
31. Modified embedded-atom potentials for cubic materials and impurities10.1103/physrevb.46.2727 ↗
32. Second nearest-neighbor modified embedded atom method potentials for bcc transition metals10.1103/physrevb.64.184102 ↗
33. 1971
34. Effects of temperature and grain size on diffusivity of aluminium: Electromigration experiment and molecular dynamic simulation10.1088/1361-648X/ac4b7f ↗
35. LAMMPS—A flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales10.1016/j.cpc.2021.108171 ↗
36. Visualization and analysis of atomistic simulation data with OVITO–The open visualization tool10.1088/0965-0393/18/1/015012 ↗
37. Atomsk: A tool for manipulating and converting atomic data files10.1016/j.cpc.2015.07.012 ↗
38. Voronoi diagram of a circle set from Voronoi diagram of a point set: II. Geometry10.1016/s0167-8396(01)00051-6 ↗
39. An efficient method to determine chemical potential of mixtures in the isothermal and isobaric bulk phase with kinetic Monte Carlo simulation10.1080/00268976.2015.1090634 ↗
40. Robust structural identification via polyhedral template matching10.1088/0965-0393/24/5/055007 ↗
41. Molecular dynamics study on melting point of tungsten nanostructures10.1016/j.nme.2022.101260 ↗
42. Atomistic understanding of diffusion kinetics in nanocrystals from molecular dynamics simulations10.1103/physrevb.88.115413 ↗
43. On the role of dislocations in bulk diffusion10.1016/0001-6160(57)90127-x ↗