Dong CHEN
,
Jingdong CHEN
,
Yinglu ZHAO
,
Benhai YU
,
Chunlei WANG
,
Deheng SHI
金属学报(英文版)
doi:10.1016/S1006-7191(08)60082-4
The equilibrium lattice parameter, relative volume V/V0, elastic constants Cij, and bulk modulus of titanium nitride are successfully obtained using the ab~initio plane-wave pseudopotential (PW-PP) method within the framework of density funct...
关键词:
Elastic constants
,
null
,
null
,
null
J.Bashir
,
R.T.A.Khan
,
T.Ikeda
,
Kenichi Ohshima
材料科学技术(英文)
Thermal parameters of TlBr were determined using both X-ray and neutron diffraction techniques. The data was analysed by Rietveld profile refinement procedure. From the neutron diffraction data, due to weak odd-order reflections, it was not possible to determine the individual thermal parameters. Th...
关键词:
Thallium bromide
,
null
,
null
,
null
刘娜娜
,
孙翰英
,
刘洪生
材料导报
采用基于第一性原理的赝势平面波方法系统地计算了Mg2Si弹性性质和热力学性质.根据计算数据得出Mg2Si在不同压强下的弹性常数,得出相对晶格常数(α/α0)、相对体积(V/V0)、体弹性模量与压强和温度的关系.通过准谐德拜模型计算了Mg2Si的热力学性质,如比热容和德拜温度,计算出的德拜温度与实验值...
关键词:
第一性原理
,
热力学状态方程
,
比热容
,
德拜温度