方磊
,
刘宏亮
,
刘承军
,
姜茂发
稀土
doi:10.3969/j.issn.1004-0277.2008.01.022
以重轨钢为研究对象,建立可以定量描述稀土在重轨钢中行为特性的热力学模型,并通过实验验证了模型的精确度.利用该热力学模型,研究分析了在不同氧、硫的质量分数条件下,铈加入量对重轨钢液及其凝固过程中铈的赋存状态以及夹杂物组成的影响作用规律,得到以下结论:当钢中氧、硫的质量分数较低时,随着铈加入量的增加,Ce2O2S的析出量略有减少;当钢中氧、硫的质量分数较高时,随着铈加入量的增加,Ce2O2S的析出量有所增加;铈加入量的增加以及温度的下降均有利于Ces的析出;当钢中氧、硫的质量分数较低时,在凝固过程中钢中析出CeN和固溶铈;随着铈加入量的增加,CeN的析出温度和析出量均有所增加,当CeN的析出达到平衡时,固溶铈大量析出.
关键词:
铈
,
重轨钢
,
夹杂物
,
固溶铈
,
热力学模型
中国腐蚀与防护学报
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关键词:
Physica B-Condensed Matter
The structural, mechanical, thermodynamics properties and phase transition of FeVSb are investigated extensively using the first principle calculations and the quasi-harmonic Debye model. From the calculated elastic constants of cubic FeVSb, some other mechanical quantities, such as bulk modulus and Poisson's ratio, are drawn. Surprisingly, it is found that almost all these mechanical quantities are larger than those of CoVSb (Bo Kong et al., J. Alloys Compd. 509 (2011) 2611); the obtained corresponding transition pressure from fcc to hcp is also larger than that of CoVSb. For these distinctions, their complete different electronic and magnetic behaviors in their cubic structures may be responsible. However, in their hexagonal structures, atomic configurations are similar in terms of the analysis of both the ground-state structure and enthalpy-pressure curves. It is also shown that the elastic instability of cubic FeVSb does not appear with pressure upto 120 GPa and should not be a reason for the pressure-induced phase transition. In addition, heat capacity, Debye temperatures, and so on are obtained successfully for cubic FeVSb under the quasi-harmonic Debye model. Furthermore, we attempt to explore the phase diagram of FeVSb with the model. (C) 2011 Elsevier B.V. All rights reserved.
关键词:
FeVSb;Mechanical properties;Thermodynamics properties;Phase;transition;Generalized gradient approximation;semi-heusler compounds;ab-initio calculations;electronic-structure;elastic-constants;thermoelectric-materials;transport-properties;crystals;pressure;gap;instabilities
