文章信息/Info

Title:

First principles calculations on interfacial properties of Ti-doped AlN(0001)/Mg(0001) interface

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(jì)算

Keywords:

AlN/Mg interface; Work of adhesion; Ti-doped; Electronic structure;  First-principles calculation

文獻(xiàn)標(biāo)志碼:

A

摘要:

本文通過使用第一性原理計(jì)算方法，研究了不同終端AlN(0001)/Mg(0001)界面模型的穩(wěn)定性以及添加Ti對AlN(0001)/Mg(0001)界面結(jié)合強(qiáng)度和電子結(jié)構(gòu)影響機(jī)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(dá)10.72J/m2，且N終端的AlN/Mg界面相較于Al終端界面要更穩(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(qiáng)度得到顯著提高。Ti原子的加入增加了界面處的電荷量轉(zhuǎn)移，與界面處的N原子形成了Ti-N的強(qiáng)共價(jià)鍵，從而提高了界面的結(jié)合強(qiáng)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) interfac are investigated based on first-principles calculations. The calculations 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 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 amount is increased with the addition of Ti atoms, the N atoms at the interface, 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.