Unravelling the threshold displacement energy of TaC using ab initio molecular dynamics simulation

被引：0

作者：

Rahman, M. M. ^{[1
]}

Amin, Muhammad Ruhul ^{[2
]}

Ahmed, A. Z. Ziauddin ^{[3
]}

Alam, F. ^{[4
]}

Ain-ul-Huda ^{[1
]}

Yamamoto, T. ^{[5
]}

Yoshioka, S. ^{[5
]}

Costantini, J. -M. ^{[6
]}

Khandaker, Mayeen Uddin ^{[7
,8
]}

Yasuda, K. ^{[5
]}

机构：

[1] Jagannath Univ, Dept Phys, Dhaka 1100, Bangladesh

[2] Univ Dhaka, Dept Theoret Phys, Dhaka 1000, Bangladesh

[3] Primeasia Univ, Dept Basic Sci, Dhaka 1213, Bangladesh

[4] Independent Univ, Dept Phys Sci, Dhaka, Bangladesh

[5] Kyushu Univ, Dept Appl Quantum Phys & Nucl Engn, Fukuoka, Japan

[6] Univ Paris Saclay, Serv Rech Mat & Proc Avances, CEA, Gif Sur Yvette, France

[7] Sunway Univ, Sch Engn & Technol, Appl Phys & Radiat Technol Grp, CCDCU, Bandar Sunway 47500, Selangor, Malaysia

[8] Korea Univ, Coll Sci, Dept Phys, 145 Anam Ro, Seoul 02841, South Korea

来源：

NUCLEAR ENGINEERING AND TECHNOLOGY | 2025年 / 57卷 / 09期

关键词：

Threshold displacement energy; Lattice constant; Bulk modulus; AIMD; Anti-site defects; Frenkel defects; MECHANICAL-PROPERTIES; COMPUTER-SIMULATION; TANTALUM; STABILITY; CARBIDES; BEHAVIOR; SURFACE; STEELS; DAMAGE; ORDER;

D O I：

10.1016/j.net.2025.103613

中图分类号：

TL [原子能技术]; O571 [原子核物理学];

学科分类号：

0827 ; 082701 ;

摘要：

The threshold displacement energy (Ed) determines the quantity of defects generated through the minimum kinetic energy of a particle. Here, the displacement process of TaC is studied and hence the Ed is determined utilizing the ab-initio molecular dynamics simulation method. We use seven different crystallographic orientations, namely [100], [110], [111], [210], [211], [221], and [321] to observe the interaction between the primary knock-on atoms (PKAs) for both Ta and C. The computation of Ed values is taken between 16 eV and 50 eV. The weighted average Ed values are calculated from PKA orientations, which are found to be 42 eV for the Ta atom and 26 eV for the C atom. For Ta PKAs, anti-site defects are developed; however, they are not observed in the case of C PKAs. The collision mechanism is primarily influenced by the consecutive replacement collisions occurring along the [110] atomic row, resulting in a reduction of the Ed value in the crystallographic orientations. Finally, it is found that the Ed values play the role of creating the interstitial defects in the TaC.

引用

页数：9

共 56 条

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