高压下新型双“A”层MAX相V<sub>2</sub>Ga<sub>2</sub>C 的密度泛函理论研究

王腾飞; 李小雷; 李露; 李东; 王军凯

doi:10.11858/gywlxb.20200658

高压下新型双“A”层MAX相V₂Ga₂C 的密度泛函理论研究

doi: 10.11858/gywlxb.20200658

河南理工大学材料科学与工程学院，河南焦作　454003

基金项目: 国家自然科学基金（51001042）；河南省科技攻关计划（212102210589）；省部共建耐火材料与冶金国家重点实验室开放基金（G201904）；河南理工大学博士基金（B2019-40）

详细信息

作者简介:
王腾飞（1996－），男，硕士研究生，主要从事功能陶瓷材料研究. E-mail：212006010027@home.hpu.edu.cn

通讯作者:
李小雷（1968－），男，博士，教授，主要从事功能陶瓷材料和超硬材料研究. E-mail：lixl@hpu.edu.cn

中图分类号: O521.2; O413.1
计量
- 文章访问数: 3668
- HTML全文浏览量: 1597
- PDF下载量: 33
出版历程
- 收稿日期: 2020-12-21
- 修回日期: 2020-12-31

Density Functional Theory of New Double “A” Layer MAX Phase V₂Ga₂C under High Pressure

School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454003, Henan, China

摘要

摘要: 基于密度泛函理论的第一性原理，研究了压强对双“A”层MAX相V₂Ga₂C晶体结构、弹性和电子性质的影响，并利用玻恩稳定准则预测了V₂Ga₂C力学稳定状态下的压强范围。计算结果表明：在0～70 GPa下，V₂Ga₂C的晶体结构处于力学稳定状态；随着压强的增大，V₂Ga₂C的晶格常数和体积均有不同程度的缩小，a轴随压强的增大收缩得最快，晶胞体积收缩了24%左右；随着压强的增加，V₂Ga₂C材料的维氏硬度从0 GPa压强下的18.23 GPa减小为70 GPa压强下的2.30 GPa，在20.15 GPa时从脆性材料转变为韧性材料；V₂Ga₂C的态密度和能带结构等电子性质随压强的变化较小，即压强对V₂Ga₂C的电子性质影响不大。
- MAX相 /
- V₂Ga₂C /
- 高压 /
- 力学稳定性 /
- 弹性性质 /
- 电子性质
Abstract: The structural, elastic and electronic properties of double “A” layer MAX phase V₂Ga₂C under high pressure were studied by the first-principles calculations of density functional theory, and the stable state of V₂Ga₂C was predicted by using the Born stability criteria. The results show that V₂Ga₂C crystal structure at the state of mechanical stability within the pressure range of 0–70 GPa. With the increase of pressure, the lattice parameters and volumes of V₂Ga₂C decreased. V₂Ga₂C is more compressible in the a-axis direction than c-axis direction, and the volume shrinks by about 24%. With increasing pressure, Vickers hardness of V₂Ga₂C material decreased from 18.23 GPa (0 GPa) to 2.30 GPa (70 GPa), and from brittle material transform into ductile material at 20.15 GPa. With the change of pressure, the electronic properties have changed slightly such as density of states and band structures, which have almost no effect on the electronic properties of V₂Ga₂C.
- MAX phase /
- V₂Ga₂C /
- high pressure /
- mechanical stability /
- elastic property /
- electronic property

HTML全文

图 1 V₂Ga₂C的晶体结构

Figure 1. Crystal structure of V₂Ga₂C

下载: 全尺寸图片幻灯片

图 2 V₂Ga₂C的相对晶格参数和相对体积随压强的变化

Figure 2. Pressure dependence of relative lattice parameters and relative unit cell volume for V₂Ga₂C

下载: 全尺寸图片幻灯片

图 3 压强与B_H/G_H之间的关系

Figure 3. Pressure dependence of B_H/G_H

下载: 全尺寸图片幻灯片

图 4 V₂Ga₂C材料的维氏硬度随压强的变化

Figure 4. Pressure dependence of Vickers hardness for V₂Ga₂C

下载: 全尺寸图片幻灯片

图 5 不同压强下V₂Ga₂C的能带结构

Figure 5. Pressure dependence of electronic band structures for V₂Ga₂C

下载: 全尺寸图片幻灯片

图 6 不同压强下V₂Ga₂C的总态密度

Figure 6. Pressure dependence of total state density for V₂Ga₂C

下载: 全尺寸图片幻灯片

表 1 不同压强下V₂Ga₂C的弹性常数

Table 1. Pressure dependences of elastic constants for V₂Ga₂C

Pressure/GPa	C₁₁/GPa	C₃₃/GPa	C₄₄/GPa	C₁₂/GPa	C₁₃/GPa
0	275.07	309.04	88.92	65.69	48.31
10	325.89	437.85	103.70	79.38	101.23
20	392.18	492.57	112.70	113.70	122.66
30	475.27	582.90	99.80	176.94	174.81
40	462.17	636.80	103.00	156.69	180.10
50	524.87	696.25	51.41	228.45	221.66
60	558.67	743.34	29.53	220.05	219.34
70	640.36	854.90	4.53	280.99	275.36
80	618.66	892.67	−84.84	305.13	305.24

下载: 导出CSV

参考文献(19)

[1]	WAI-YIM C, YUXIANG M, ARYAL S, et al. Intrinsic mechanical properties of 20 MAX-phase compounds [J]. Journal of the American Ceramic Society, 2013, 96(7): 2292–2297. doi: 10.1111/jace.12376
[2]	BARSOUM M W. The M_N+1AX_N phases: a new class of solids [J]. Progress in Solid State Chemistry, 2000, 28(1/2/3/4): 201–281. doi: 10.1016/S0079-6786(00)00006-6
[3]	BARSOUM M W, BRODKIN D, EL-RAGHY T. Layered machinable ceramics for high temperature applications [J]. Scripta Materialia, 1997, 36(5): 535–541. doi: 10.1016/S1359-6462(96)00418-6
[4]	SONG G M, LI S B, ZHAO C X, et al. Ultra-high temperature ablation behavior of Ti₂AlC ceramics under an oxyacetylene flame [J]. Journal of the European Ceramic Society, 2011, 31(5): 855–862. doi: 10.1016/j.jeurceramsoc.2010.11.035
[5]	JIAO Z Y, MA S H, WANG T X. High-pressure phase stability, mechanical properties and bonding characteristics of Ti₄GeC₃ compound [J]. Solid State Sciences, 2015, 39: 97–104. doi: 10.1016/j.solidstatesciences.2014.12.003
[6]	HOPFELD M, GRIESELER R, VOGEL A, et al. Tribological behavior of selected M_n+1AX_n phase thin films on silicon substrates [J]. Surface and Coatings Technology, 2014, 257: 286–294.
[7]	HU C F, LAI C C, TAO Q, et al. Mo₂Ga₂C: a new ternary nanolaminated carbide [J]. Chemical Communications, 2015, 51(30): 6560–6563. doi: 10.1039/C5CC00980D
[8]	THORE A, DAHLQVIST M, ALLING B, et al. Phase stability of the nanolaminates V₂Ga₂C and (Mo_{1- x}V_x)₂Ga₂C from first-principles calculations [J]. Physical of Materials Science, 2016, 51(18): 12682–12688.
[9]	FASHANDI H, LAI C C, DAHLPVIST M, et al. Ti₂Au₂C and Ti₃Au₂C₂ formed by soild state reaction of gold with Ti₂AlC and Ti₃AlC₂ [J]. Chemical Communications, 2017, 53(69): 9554–9557. doi: 10.1039/C7CC04701K
[10]	THORE A, DAHLQVIST M, ALLING B, et al. Temperature dependent phase stability of nanolaminated ternaries from first-principles calculations [J]. Computational Materials Science, 2014, 91(2): 251–257.
[11]	金森, 周爱国, 胡前库, 等. 三元碳化物Mo₂Ga₂C及其二维衍生物的研究进展 [J]. 硅酸盐通报, 2020, 39(3): 866–872. JIN S, ZHOU A G, HU Q K, et al. Progress in ternary carbide Mo₂Ga₂C and its two-dimensional derivatives [J]. Bulletin of the Chinese Ceramic Society, 2020, 39(3): 866–872.
[12]	CLARK S J, SEGALL M D, PICKARD C J, et al. First principles methods using CASTEP [J]. Zeitschrift für Kristallographie-Crystalline Materials, 2005, 220(5): 567–570.
[13]	SEGALL M D, LINDAN P J D, PROBERT M J, et al. First-principles simulation: ideas, illustrations and the CASTEP code [J]. Journal of Physics Condensed Matter, 2002, 14(11): 2717–2744. doi: 10.1088/0953-8984/14/11/301
[14]	CHEN Z Y, ALBRIGHT P C, SENGERS J V. Crossover from singular critical to regular classical thermodynanic behavior of fluids [J]. Physical Review A, 1990, 41(6): 3161–3177. doi: 10.1103/PhysRevA.41.3161
[15]	PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple [J]. Physical Review Letters, 1996, 77(18): 3865. doi: 10.1103/PhysRevLett.77.3865
[16]	KRESSE G, JOUBERT D. From ultrasoft pseudopotentials to the projector augmented-wave method [J]. Physical Review B, 1999, 59(3): 1758–1775. doi: 10.1103/PhysRevB.59.1758
[17]	PUGH S F. XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals [J]. Philosophical Magazine, 1954, 45(367): 823–843.
[18]	HUANG X, NAUMOV I I, RABE K M. Phonon anomalies and elastic constants of cubic NiAl from first principles [J]. Physical Review B, 2004, 70(6): 064301.
[19]	HILL R. The elastic behaviour of a crystalline aggregate [J]. Proceedings of the Physical Society, 1952, 65(5): 349–354. doi: 10.1088/0370-1298/65/5/307