文章信息/Info

Title:

First Principles Calculations on Interfacial Properties of Ti-Doped AlN(0001)/Mg(0001) Interface

文章編號:

1674-3962(2025)11-1054-07

作者:

吳志晨; 堯軍平; 李勤; 周蘭民

南昌航空大學(xué)航空制造工程學(xué)院，江西 南昌 330063

Author(s):

WU Zhichen; YAO Junping; LI Qin; ZHOU Lanmin

School of aviation manufacturing engineering , Nanchang Aviation University , Nanchang 330063, China

關(guān)鍵詞:

AlN/Mg界面; 粘附功; Ti摻雜; 電子結(jié)構(gòu); 第一性原理計算

Keywords:

AlN/Mg interface;  work of adhesion;  Ti-doped;  electronic structure;  first�瞤rinciples calculation

分類號:

TB333;TG146.22

DOI:

10.7502/j.issn.1674-3962.202406024

文獻標志碼:

A

摘要:

通過第一性原理計算，研究了不同終端AlN(0001)/Mg(0001)界面模型的穩(wěn)定性以及Ti添加對AlN(0001)/Mg(0001)界面結(jié)合強度和電子結(jié)構(gòu)的影響機理。結(jié)果表明，N終端FCC位結(jié)構(gòu)的界面模型最為穩(wěn)定，粘附功高達10.72 J/m2，且N終端的AlN/Mg界面相較于Al終端的AlN/Mg界面要更穩(wěn)定。隨著Ti元素的引入，N終端FCC位結(jié)構(gòu)的AlN(0001)/Mg(0001)界面的結(jié)合強度得到了顯著提高。Ti原子的加入使得界面處的原子間電荷轉(zhuǎn)移得到增強，且與界面處的N原子形成了Ti—N的強共價鍵，從而提高了界面的結(jié)合強度和穩(wěn)定性。

Abstract:

In this study, the stability of different terminal AlN(0001)/Mg(0001) interface models and the effects of Ti addition on the bonding strength and electronic structure at the AlN(0001)/Mg(0001) interface are investigated based on the first-principles calculations. The calculation results show that the N terminated FCC site interface structure is the most stable interface model, with a work of adhesion as high as 10.72 J/m2, and the N-terminated AlN/Mg interface is more stable compared to the Al-terminated AlN/Mg interface.The bonding strength of the N-terminated FCC site structure of the AlN(0001)/Mg(0001) interface is significantly enhanced with the addition of Ti. The charge transfer between atoms at the interface is enhanced with the introduction of Ti atoms, resulting in the formation of strong Ti—N covalent bonds between the N atoms and Ti atoms at the interface. Consequently, the bonding strength and stability of the interface are improved.