摘要
采用特殊准随机结构(SQS)模型描述无序B1相Cr1-xAlxN固溶体,基于德拜模型,通过第一性原理方法研究了Cr1-xAlxN涂层的结构、热力学性质及热膨胀系数.研究发现,计算得到的结构性质与现有实验数据吻合较好,热熔、焓、和熵随温度增加而增加,吉布斯自由能随温度增加而减小.Al含量对氮化物熵值和热膨胀系数影响较大,随着Al含量增加熵逐渐减小,热膨胀系数增大.
In this paper,the special quasirandom structure(SQS)is employed to model the Cr1-xAlxN coating alloys in rock salt structure. The structural,thermodynamic properties and thermal expansion efficient are investigated by using the first principles calculation and Debye model. It is found that the predicted structural properties are in the good agreement with the available experiments and other calculations. The calculated capacity,enthalpy and entropy are increased with increasing of temperature,while the Gibbs energies are decreased with increasing of temperature. The content of Al has a large influence on the entropy and thermal expansion efficient of nitrides,and the increasing of Al content can cause the decrease of entropy and the increase of thermal expansion efficient.
作者
苏涌
王爱军
SU Yong;WANG Aijun(National Center for Quality Supervision and Inspection of Building Decoration Materials,Zhengzhou 450000,China)
出处
《河南科学》
2019年第6期892-899,共8页
Henan Science
基金
河南省科技厅科技攻关项目(162102210411)
关键词
第一性原理
德拜模型
结构性质
热力学性质
first-principles calculation
Debye model
structural properties
thermodynamic properties
