DFT study on the adsorption and absorption behaviors of liquid nitrogen in the Mg nano alloys synthesized from powder metallurgy

Marjan Nezafati; Il Sohn; J. B. Ferguson; Joon Sang Park; Kyu Cho; Chang Soo Kim

doi:10.1016/j.commatsci.2015.04.017

DFT study on the adsorption and absorption behaviors of liquid nitrogen in the Mg nano alloys synthesized from powder metallurgy

Marjan Nezafati, Il Sohn, J. B. Ferguson, Joon Sang Park, Kyu Cho, Chang Soo Kim

Department of Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

Abstract

Mg-based metal-matrix nanocomposites (MMNCs) are lauded as one of the most promising structural materials for vehicle, military, and construction applications. These Mg MMNCs are often synthesized using the powder metallurgy (PM) process under liquid nitrogen cryogenic environments to control the grain sizes. It is believed that proper incorporation of the nitrogen species into the bulk lattice during processing could strongly enhance the mechanical properties of MMNCs by forming N-rich dispersoids. In this work, using the density-functional theory (DFT), we have studied the adsorption and absorption phenomena of liquid nitrogen molecule/atoms that can be applied to the Mg MMNC PM processing. The study includes the impacts of binding sites, alloying elements (Al, Zn, and Y), and surface crystallographic planes on the nitrogen molecule adsorption energies. We also examined the transition state (TS) behaviors for the bond breaking and lattice diffusion of nitrogen. The results show that ∼1.13 eV would be required for nitrogen molecule to break the triple bonding and to diffuse into the Mg bulk lattice. Also, it was found that addition of Y can greatly enhance the binding strength of N₂ molecule on the Mg surface.

Original language	English
Pages (from-to)	18-26
Number of pages	9
Journal	Computational Materials Science
Volume	105
DOIs	https://doi.org/10.1016/j.commatsci.2015.04.017
Publication status	Published - 2015 Jul 1

Bibliographical note

Funding Information:
This material is based upon work supported by the U.S. Army Research Laboratory under Cooperative Agreement No. W911NF-08-2-0014. The views, opinions, and conclusions made in this document are those of the authors and should not be interpreted as representing the official policies, either expressed or implied, of Army Research Laboratory or the U.S. Government. The U.S. Government is authorized to reproduce and distribute reprints for Government purposes notwithstanding any copyright notation herein.

Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.

All Science Journal Classification (ASJC) codes

Computer Science(all)
Chemistry(all)
Materials Science(all)
Mechanics of Materials
Physics and Astronomy(all)
Computational Mathematics

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10.1016/j.commatsci.2015.04.017

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title = "DFT study on the adsorption and absorption behaviors of liquid nitrogen in the Mg nano alloys synthesized from powder metallurgy",

abstract = "Mg-based metal-matrix nanocomposites (MMNCs) are lauded as one of the most promising structural materials for vehicle, military, and construction applications. These Mg MMNCs are often synthesized using the powder metallurgy (PM) process under liquid nitrogen cryogenic environments to control the grain sizes. It is believed that proper incorporation of the nitrogen species into the bulk lattice during processing could strongly enhance the mechanical properties of MMNCs by forming N-rich dispersoids. In this work, using the density-functional theory (DFT), we have studied the adsorption and absorption phenomena of liquid nitrogen molecule/atoms that can be applied to the Mg MMNC PM processing. The study includes the impacts of binding sites, alloying elements (Al, Zn, and Y), and surface crystallographic planes on the nitrogen molecule adsorption energies. We also examined the transition state (TS) behaviors for the bond breaking and lattice diffusion of nitrogen. The results show that ∼1.13 eV would be required for nitrogen molecule to break the triple bonding and to diffuse into the Mg bulk lattice. Also, it was found that addition of Y can greatly enhance the binding strength of N2 molecule on the Mg surface.",

author = "Marjan Nezafati and Il Sohn and Ferguson, {J. B.} and Park, {Joon Sang} and Kyu Cho and Kim, {Chang Soo}",

note = "Funding Information: This material is based upon work supported by the U.S. Army Research Laboratory under Cooperative Agreement No. W911NF-08-2-0014. The views, opinions, and conclusions made in this document are those of the authors and should not be interpreted as representing the official policies, either expressed or implied, of Army Research Laboratory or the U.S. Government. The U.S. Government is authorized to reproduce and distribute reprints for Government purposes notwithstanding any copyright notation herein. Publisher Copyright: {\textcopyright} 2015 Elsevier B.V. All rights reserved.",

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AU - Nezafati, Marjan

AU - Sohn, Il

AU - Ferguson, J. B.

AU - Park, Joon Sang

AU - Cho, Kyu

AU - Kim, Chang Soo

N1 - Funding Information: This material is based upon work supported by the U.S. Army Research Laboratory under Cooperative Agreement No. W911NF-08-2-0014. The views, opinions, and conclusions made in this document are those of the authors and should not be interpreted as representing the official policies, either expressed or implied, of Army Research Laboratory or the U.S. Government. The U.S. Government is authorized to reproduce and distribute reprints for Government purposes notwithstanding any copyright notation herein. Publisher Copyright: © 2015 Elsevier B.V. All rights reserved.

PY - 2015/7/1

Y1 - 2015/7/1

N2 - Mg-based metal-matrix nanocomposites (MMNCs) are lauded as one of the most promising structural materials for vehicle, military, and construction applications. These Mg MMNCs are often synthesized using the powder metallurgy (PM) process under liquid nitrogen cryogenic environments to control the grain sizes. It is believed that proper incorporation of the nitrogen species into the bulk lattice during processing could strongly enhance the mechanical properties of MMNCs by forming N-rich dispersoids. In this work, using the density-functional theory (DFT), we have studied the adsorption and absorption phenomena of liquid nitrogen molecule/atoms that can be applied to the Mg MMNC PM processing. The study includes the impacts of binding sites, alloying elements (Al, Zn, and Y), and surface crystallographic planes on the nitrogen molecule adsorption energies. We also examined the transition state (TS) behaviors for the bond breaking and lattice diffusion of nitrogen. The results show that ∼1.13 eV would be required for nitrogen molecule to break the triple bonding and to diffuse into the Mg bulk lattice. Also, it was found that addition of Y can greatly enhance the binding strength of N2 molecule on the Mg surface.

AB - Mg-based metal-matrix nanocomposites (MMNCs) are lauded as one of the most promising structural materials for vehicle, military, and construction applications. These Mg MMNCs are often synthesized using the powder metallurgy (PM) process under liquid nitrogen cryogenic environments to control the grain sizes. It is believed that proper incorporation of the nitrogen species into the bulk lattice during processing could strongly enhance the mechanical properties of MMNCs by forming N-rich dispersoids. In this work, using the density-functional theory (DFT), we have studied the adsorption and absorption phenomena of liquid nitrogen molecule/atoms that can be applied to the Mg MMNC PM processing. The study includes the impacts of binding sites, alloying elements (Al, Zn, and Y), and surface crystallographic planes on the nitrogen molecule adsorption energies. We also examined the transition state (TS) behaviors for the bond breaking and lattice diffusion of nitrogen. The results show that ∼1.13 eV would be required for nitrogen molecule to break the triple bonding and to diffuse into the Mg bulk lattice. Also, it was found that addition of Y can greatly enhance the binding strength of N2 molecule on the Mg surface.

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DFT study on the adsorption and absorption behaviors of liquid nitrogen in the Mg nano alloys synthesized from powder metallurgy

Abstract

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