Effects of Defects on Hydrogen Diffusion in NbC

详细信息    查看全文

• 作者：Iman Salehinia^a ; ^{isalehinia@niu.edu} ; ^{iman.salehinia@email.wsu.edu} ; Ioannis Mastorakos^b ; Hussein M. Zbib^c
• 关键词：Hydrogen ; transition metal carbides (nitrides) ; molecular dynamics ; pores ; diffusion ; corrosion
• 刊名：Applied Surface Science
• 出版年：2017
• 出版时间：15 April 2017
• 年：2017
• 卷：401
• 期：Complete
• 页码：198-205
• 全文大小：2681 K
• 卷排序：401

文摘

MD simulations are used to study the effects of defects on the H diffusion in NbC. Buckingham potential is more accurate for diffusion of H atoms than LJ potential. H diffusion coefficient (D) increases with carbon vacancy concentration. H diffusion coefficient for 6 Å pore (radius = 6 Å) is as high as that for 20 Å pore. For small pores, H diffusion coefficient drops notably at elevated temperatures.