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采用基于密度泛函理论的第一性原理方法,计算研究了压力对Ti2AlC与Ti2AlN结构、力学性能的影响.研究发现压力的增大会使体系的体积比降低,Ti2AlC压缩性较Ti2AlN好.力学性能研究发现,压力的增大使材料抵抗变形能力增强,体系的延展性有了很大的提升,当压力超过40 GPa后,Ti2AlC与Ti2AlN从脆性材料转变为延性材料,体模量与剪切模量的比值达到1.75,延展性有了很大的提升.通过准谐德拜模型,分析了压力与温度对Ti2AlC与Ti2AlN体模量、热容及热膨胀系数的影响.结果表明,随着温度的升高,Ti2AlN与Ti2AlC的体模量下降.定容热容与定压热容的变化趋势相同,但在高温下,定容热容遵循Dulong-Petit极限,温度对热容的影响效果较压力明显.温度与压力对Ti2AlN与Ti2AlC线膨胀系数的影响主要发生在低温区域.
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关键词:
- Ti2AlN与Ti2AlC /
- 力学性能 /
- 热力学性质 /
- 第一性原理
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[13] Vanderbilt D 1990 Phys. Rev. B 41 7892
[14] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[15] Born M 1940 Proc. Cambridge Phil. Soc. 36 160
[16] Hu J Q, Xie M, Chen J L, Liu M M, Chen Y T, Wang S, Wang S B, Li A K 2017 Acta Phys. Sin. 66 057102 (in Chinese) [胡洁琼, 谢明, 陈家林, 刘满门, 陈永泰, 王松, 王塞北, 李爱坤 2017 物理学报 66 057102]
[17] Pugh S F 1954 Philos. Mag. 45 823
[18] Blanco M A, Francisco E, Luaa V 2004 Comput. Phys. Commun. 158 57
[19] Otero-De-La-Roza A, Abbasi-Prez D, Luaa V 2011 Comput. Phys. Commun. 182 2232
[20] Wang B, Liu Y, Ye J W 2012 Acta Phys. Sin. 61 186501 (in Chinese) [王斌, 刘颖, 叶金文 2012 物理学报 61 186501]
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[1] Barsoum M W 2000 Prog. Solid State Chem. 28 201
[2] Barsoum M W, El-Raghy T 2001 Am. Sci. 89 334
[3] Keast V J, Harris S, Smith D K 2009 Phys. Rev. 80 308
[4] Aryal S, Sakidja R, Ouyang L, Ching W Y 2015 J. Eur. Ceram. Soc. 35 3219
[5] Ching W, Mo Y, Aryal S, Rulis P 2013 J. Am. Ceram. Soc. 96 2292
[6] Atazadeh N, Heydari M S, Baharvandi H R, Ehsani N 2016 Int. J. Refract. Met. Hard Mater. 61 67
[7] Xiao J, Yang T, Wang C, Xue J, Wang Y 2015 J. Am. Ceram. Soc. 98 1323
[8] Du Y L, Sun Z M, Hashimoto H, Barsoum M W 2009 Phys. Lett. A 374 78
[9] Manoun B, Zhang F X, Saxena S K, EI-Raghy T, Barsoum M W 2006 Phys. Chem. Solids 67 2091
[10] Zhu J, Lin H, Zhu C C, Bai Y L 2013 Rare Metal Mat. Eng. 42 290 (in Chinese) [朱佳, 林红, 朱春城, 柏跃磊 2013 稀有金属材料与工程 42 290]
[11] Li H, Luo Z L, Liu Z, Xia Y X, Han X X, Yu H Y, Sun G D 2016 J. Synth. Cryst. 45 2406 (in Chinese) [李辉, 罗至利, 刘哲, 夏晓宇, 韩旭旭, 余鸿洋, 孙国栋 2016 人工晶体学报 45 2406]
[12] Segal M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 Phys. Condens. Matter. 14 2717
[13] Vanderbilt D 1990 Phys. Rev. B 41 7892
[14] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[15] Born M 1940 Proc. Cambridge Phil. Soc. 36 160
[16] Hu J Q, Xie M, Chen J L, Liu M M, Chen Y T, Wang S, Wang S B, Li A K 2017 Acta Phys. Sin. 66 057102 (in Chinese) [胡洁琼, 谢明, 陈家林, 刘满门, 陈永泰, 王松, 王塞北, 李爱坤 2017 物理学报 66 057102]
[17] Pugh S F 1954 Philos. Mag. 45 823
[18] Blanco M A, Francisco E, Luaa V 2004 Comput. Phys. Commun. 158 57
[19] Otero-De-La-Roza A, Abbasi-Prez D, Luaa V 2011 Comput. Phys. Commun. 182 2232
[20] Wang B, Liu Y, Ye J W 2012 Acta Phys. Sin. 61 186501 (in Chinese) [王斌, 刘颖, 叶金文 2012 物理学报 61 186501]
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