Journal article
Development of a 2NN-MEAM potential for TiB system and studies of the temperature dependence of the nanohardness of TiB2
Computational materials science, Vol.201, 110875
01/2022
DOI: 10.1016/j.commatsci.2021.110875
Abstract
Boride ceramics are materials of choice in extreme conditions. Among them, titanium borides have many applications due to their high hardnesses and melting points. The behavior of titanium borides may not be easily studied at very high pressures and temperatures by experimental means. Alternatively, molecular dynamics (MD) is a powerful computational tool to investigate the desired behavior of materials in certain conditions. In this study, we develop an interatomic potential for the TiB system based on the second nearest-neighbor modified embedded atom method (2NN-MEAM) formulation. With the developed potential, MD simulations reproduce many physical, mechanical, and thermal properties of titanium borides with good accuracy. As an application of the developed potential, a series of nanoindentation simulations is also conducted to investigate the temperature dependence of the nanohardness of TiB2 up to 1500 K. The results illustrate a linear dependence between nanohardness and temperature.
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•We developed a 2NN-MEAM interatomic potential for the TiB system.•The predicted properties of titanium borides agree with the experimental data.•Nanoindentation simulations of TiB2 are performed at various temperatures.•Our simulations predict a linear decline of the nanohardness of TiB2 in 0 K∼1500 K.
Details
- Title: Subtitle
- Development of a 2NN-MEAM potential for TiB system and studies of the temperature dependence of the nanohardness of TiB2
- Creators
- Siamak Attarian - University of IowaShaoping Xiao - University of Iowa
- Resource Type
- Journal article
- Publication Details
- Computational materials science, Vol.201, 110875
- Publisher
- Elsevier B.V
- DOI
- 10.1016/j.commatsci.2021.110875
- ISSN
- 0927-0256
- eISSN
- 1879-0801
- Grant note
- DOI: 10.13039/100000001, name: National Science Foundation, award: 2104383
- Language
- English
- Date published
- 01/2022
- Academic Unit
- Mechanical Engineering; Iowa Technology Institute
- Record Identifier
- 9984196546202771
Metrics
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