【摘 要】
:
The lattice dynamic, elastic, and thermodynamic properties of Be Se were investigated with first principles calculations. The phase transition pressure from the
【机 构】
:
Laboratory for Extreme Conditions Matter Properties,Southwest University of Science and Technology,N
【出 处】
:
Journal of Wuhan University of Technology(Materials Science)
论文部分内容阅读
The lattice dynamic, elastic, and thermodynamic properties of Be Se were investigated with first principles calculations. The phase transition pressure from the zinc blende(B3) to the nickel arsenide(B8) structure of Be Se was determined. The elastic stability analysis suggests that the B3 structure Be Se is mechanically stable in the applied pressure range of 0-50 GPa. Our lattice dynamic calculations show that the B3 structure is lattice dynamically stable under high pressure. Within the quasiharmonic approximation, the thermodynamic properties including the constant volume heat capacity and constant pressure heat capacity are predicted.
The lattice dynamic, elastic, and thermodynamic properties of Be Se were investigated with first principles calculations. The phase transition pressure from the zinc blende (B3) to the nickel arsenide (B8) structure of Be Se was determined. The elastic stability analysis suggests that the B3 structure Be Se is mechanically stable in the applied pressure range of 0-50 GPa. Our lattice dynamic calculations show that the B3 structure is lattice dynamically stable under high pressure. Within the quasiharmonic approximation, the thermodynamic properties include the constant volume heat capacity and constant pressure heat capacity are predicted.
其他文献
称取约10克乙二胺四乙酸二钠(Na_2H_2C_(10)H_(12)O_3N_2·2H_2O,分子量372.3),溶解在100毫升蒸馏水中,慢慢的加入纯无水乙醇生成白色沉淀,把生成的沉淀进行过滤。滤液再次
The reductive transformation of CO_2 to energy related products including formic acid, CO, formamide, methanol and methylamine could be a promising option to su
A series of novel 5-fluorouracil derivatives were designed and synthesized, and the compound N1-(2-(4-Methoxy-2-nitrophenoxy)-2-dimethyl acyloxymethyl)-5-fluoro
2013年,大金龙继续优化企业管理,提升产品制造工艺水平,先后在京发布龙翼车联网科技平台,联手交通部协办“金龙龙翼杯”驾驶员大赛,走出国门参加比利时车展唱响“中国客车最
作为中国领先的中重型卡车制造商、东风商用车有限公司携旗下三款主力车型参加第65届德国汉诺威商用车展。首秀车展的东风天龙旗舰、东风天龙和东风天锦3款主力车型,覆盖了中
With concerns of diminishing fossil fuel reserves and environmental deterioration, great efforts have been made to explore novel approaches of efficiently utili
不建PX的理由很多,关于环保的罪名是一个,未来“钱”景晦暗是另一个。可是,推进PX的理由同样很多。我国PX陷入左右为难的尴尬境地。
There are many reasons for not buildi
青年旅舍在欧洲特别发达,而在美国则不。因为美国旅行以开车居多,城外路边到处有汽车旅馆。年轻人在欧洲长途旅行以搭乘火车为主,所以城里火车站附近旅馆就特别多,尤以简易方
长春燃气(德惠)发展有限公司是德惠市人民政府首个关于民生事业的招商项目。该项目于2008年由德惠市政府与长春燃气股份有限公司签订投资协议,是市政府授权特许经营的德惠市
The objective of this work was to synthesize particles of titanium oxide and cerium oxide supported on carbon, which was obtained through the pyrolysis of orang