新型MAX相的相图热力学研究

doi:10.15541/jim20190184

无机材料学报 ›› 2020, Vol. 35 ›› Issue (1): 35-40.DOI: 10.15541/jim20190184 CSTR: 32189.14.10.15541/jim20190184

所属专题： MAX相和MXene材料；副主编黄庆研究员专辑；计算材料论文精选(2020)；【虚拟专辑】层状MAX，MXene及其他二维材料

新型MAX相的相图热力学研究

陈雷雷¹,邓子旋¹,李勉¹,李朋¹,常可可^1,²(),黄峰¹,都时禹¹,黄庆¹

^1. 中国科学院宁波材料技术与工程研究所, 先进能源材料工程实验室(筹), 宁波 315201
^2. 中国科学院大学材料与光电研究中心, 北京 100049

收稿日期:2019-04-29 修回日期:2019-07-25 出版日期:2020-01-20 网络出版日期:2019-09-20
作者简介:陈雷雷(1993-), 男, 硕士研究生. E-mail:chenleilei@nimte.ac.cn
基金资助:
国家自然科学基金(51701232);中国科学院率先行动“百人计划”(2017-118)

Phase Diagrams of Novel MAX Phases

CHEN Lei-Lei¹,DENG Zi-Xuan¹,LI Mian¹,LI Peng¹,CHANG Ke-Ke^1,²(),HUANG Feng¹,DU Shi-Yu¹,HUANG Qing¹

^1. Engineering Laboratory of Advanced Energy Materials, Ningbo Institute of Industrial Technology, Chinese Academy of Sciences, Ningbo 315201, China
^2. Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China

Received:2019-04-29 Revised:2019-07-25 Published:2020-01-20 Online:2019-09-20
About author:CHEN Lei-Lei(1993-), male, Master candidate. E-mail:chenleilei@nimte.ac.cn
Supported by:
National Natural Science Foundation of China(51701232);CAS Pioneer Hundred Talents Program(2017-118)

摘要/Abstract

摘要：

本研究通过使用相图计算(Calculation of Phase Diagrams, 简称CALPHAD)耦合第一性原理计算的方法, 以相图作为判断依据, 探究Ti₃AuC₂、Ti₃IrC₂、Ti₃ZnC₂和Ti₂ZnC新型MAX相在不同温度下的热力学稳定性。使用相图计算(CALPHAD)方法建立起研究体系的热力学数据库, 耦合第一性原理得到的新型MAX相生成焓数据, 最终得到包含新型MAX相的三元相图。研究结果表明Ti₃AuC₂、Ti₃IrC₂、Ti₃ZnC₂和Ti₂ZnC的MAX相具有很好的热力学稳定性, 与实验结果吻合。本研究为确定新型MAX相的热力学稳定性提供了系统的研究方法, 可应用于指导合成更多未知的MAX相材料。

关键词: MAX相, CALPHAD, 相图计算, 热力学, 第一性原理计算

Abstract:

Phase diagrams are used as an indicator to estimate the thermodynamic stabilities of the novel MAX phases (Ti₃AuC₂, Ti₃IrC₂, Ti₃ZnC₂, Ti₂ZnC). The phase diagrams of the Ti-Au-C, Ti-Ir-C, and Ti-Zn-C systems were obtained using the CALPHAD (Calculation of Phase Diagrams) approach coupled with ab initio calculations. The calculated results confirmed thermodynamic stabilities of the synthesized Ti₃AuC₂, Ti₃IrC₂, Ti₃ZnC₂, and Ti₂ZnC MAX phases, which is in great agreement with the experiment information. The present work shows a systematic method to calculate the thermodynamic stability of the novel MAX phases, which can be used as guidance to synthesize more undiscovered MAX phases.

Key words: MAX phase, CALPHAD, calculation of phase diagrams, thermodynamics, Ab initio calculations

中图分类号:

TQ174

陈雷雷, 邓子旋, 李勉, 李朋, 常可可, 黄峰, 都时禹, 黄庆. 新型MAX相的相图热力学研究[J]. 无机材料学报, 2020, 35(1): 35-40.

CHEN Lei-Lei, DENG Zi-Xuan, LI Mian, LI Peng, CHANG Ke-Ke, HUANG Feng, DU Shi-Yu, HUANG Qing. Phase Diagrams of Novel MAX Phases[J]. Journal of Inorganic Materials, 2020, 35(1): 35-40.

图/表 6

图1 (a) 211型及312型MAX相的晶胞结构; (b)使用熔盐法的A位元素置换策略制备Ti2ZnC的原理示意图[6]

Fig. 1 (a) Crystal structures of MAX phases in 211 and 312 type; (b) Schematic of synthesizing Ti2ZnC via an A-elements substitution reaction in a molten salts bath[6]

图2 计算(CALPHAD)及第一性原理计算用于获得MAX相相图的方法图解

Fig. 2 Sketch of CALPHAD method combined with ab initio calculations aiming at obtaining the phase diagrams of MAX phases

表1 MAX相的晶胞参数和生成焓

Table 1 Calculated lattice parameters and formation enthalpy of MAX phases

Phase	Lattice parameter/nm		Enthalpy of formation/ (kJ?mol^-1?atom^-1)
Phase	a	c	Enthalpy of formation/ (kJ?mol^-1?atom^-1)
Ti₂AuC	0.3073	1.3755	-66.260
Ti₂IrC	0.2981	1.3377	-75.383
Ti₂ZnC	0.3059	1.3726	-55.925
Ti₃AuC₂	0.3087	1.8650 (1.856)*	-76.083
Ti₃IrC₂	0.3025	1.8196	-80.800
Ti₃ZnC₂	0.3078 (0.3094)^#	1.8613 (1.8721)^#	-69.105

图3 计算的Ti-Au-C体系相图在不同温度下的等温截面图 (a) 550 ℃; (b) 1300 ℃

Fig. 3 Calculated isothermal sections of the Ti-Au-C system at different temperatures

图4 计算的Ti-Ir-C体系相图在不同温度下的等温截面图 (a) 550 ℃; (b) 1300 ℃

Fig. 4 Calculated isothermal sections of the Ti-Ir-C system at different temperatures

图5 Ti-Zn-C体系相图在不同温度下的等温截面图 (a) 550 ℃; (b) 1300 ℃

Fig. 5 Calculated isothermal sections of the Ti-Zn-C system at different temperatures

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新型MAX相的相图热力学研究

Phase Diagrams of Novel MAX Phases

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