Elastic and thermodynamic properties of vanadium nitride under pressure and the effect of metallic b

来源 :Chinese Physics B | 被引量 : 0次 | 上传用户:q546609271
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
By the particle-swarm optimization method,it is predicted that tetragonal P42mc,I41md,and orthorhombic Amm2phases of vanadium nitride(VN)are energetically more stable than NaCl-type structure at 0 K.The enthalpies of the predicted three new VN phases,along with WC,NaCl,AsNi,CsCl type structures,are calculated each as a function of pressure.It is found that VN exhibits the WC-to-CsCl type phase transition at 256 GPa.For the considered seven crystallographic VN phases,the structures,elastic constants,bulk moduli,shear moduli,and Debye temperatures are investigated.Our calculated equilibrium structural parameters are in very good agreement with the available experimental results and the previous theoretical results for the NaCl phase.The Debye temperatures of VN predicted three novel phases,which are all higher than those of the remaining structures.The elastic constants,thermodynamic properties,and elastic anisotropies of VN under pressure are obtained and the mechanical stabilities are analyzed in detail based on the mechanical stability criteria.Moreover,the effect of metallic bonding on the hardness of VN is also investigated,which shows that VNs in P42mc,I41md,and Amm2 phases are potential superhard phases.Further investigation on the experimental level is highly recommended to confirm our calculations presented in this paper. By the particle-swarm optimization method, it is predicted that tetragonal P42mc, I41md, and orthorhombic Amm2phases of vanadium nitride (VN) are energetically more stable than NaCl-type structure at 0 K. The enthalpies of the predicted three new VN phases, along with WC, NaCl, AsNi, CsCl type structures, are calculated each as a function of pressure. It is found that VN exhibits the WC-to-CsCl type phase transition at 256 GPa. For the considered seven crystallographic VN phases, the structures, elastic constants, bulk moduli, shear moduli, and Debye temperatures are investigated. Our calculated equilibrium structural parameters are in very good agreement with the available experimental results and the previous theoretical results for the NaCl phase. The Debye temperatures of VN predicted three novel phases, which are all higher than those of the remaining structures. The elastic constants, thermodynamic properties, and elastic anisotropies of VN under pressure are obtained and the mechanical stabilities are analyzed in detail based on the mechanical stability criteria. Moreover on the hardness of VN is also investigated, which shows that VNs in P42mc, I41md, and Amm2 phases are potential superhard phases. Further investigations on the experimental level is highly recommended to confirm our calculations presented in this paper.
其他文献
An effective compensated codoping approach is described to modify the photoelectrochemical properties of anatase Ti O2 by doping with nonmetals(N or C) and tran
4月份乙酰甲胺磷原药产量为2013.48吨,与3月份基本持平。其中南通维立科产量有小幅度下调,江门市大光明农化开工生产,并且原药产品全部由企业自行加工为制剂产品再投放市场。
A 4d-4f heterometallic coordination polymer, [AgNd(pydc)2]?2H2O (1) (H2pydc=pyridine-3,4-dicarboxylic acid), was synthesized under hydrothermal conditions, and
介绍了葛洲坝电站125MW水轮发电机组增容改造的技术措施,通过对3号机组增容改造后的运行稳定性的分析,说明3号机组增容改造是成功的,为其他机组的增容改造提供了依据。 This
我们应用中药制剂花仙子胶囊(原名风湿康),治疗强直性脊柱炎92例,取得较好的疗效[1]。处方中洋金花、制马钱子均含有毒成分,久用恐伤正气,产生毒副作用。为此,我们对按制剂质量标准
滑子蘑过敏引起支气管哮喘21例临床分析辽宁省岫岩县中医院(118400)樊公超我院1986年10月期间,收治滑子蘑过敏引起支气管哮喘病人21例。现分析报告如下。临床资料1.一般资料:男11例,女10例。年龄21~51岁,平均36岁
1 临床资料患者女,44岁,阴道流血不规则4年余。CT报告为子宫肌瘤。手术所见:子宫孕3个月大小,质硬,活动,表面光滑,前壁右侧可见1cm×1cm×0.3cm大小的向浆膜面突起的肌瘤,附
黄芫花醇液引产是中期引产常见的方法,但由于用药剂量、子宫敏感性不同以及子宫位置差异可导致宫缩过强,甚至胎儿从后穹窿穿出。我院自1992~1997年曾遇到4例中早期引产宫缩过强、宫口不开
3月8~9日,受中国纺织工业联合会的委托,中国纺织机械器材工业协会在江苏省东台市就上海太平洋纺织机械成套设备有限公司承担的中国纺织工业联合会科技指导性项目《年产5万吨及
海河流域水资源保护局的有关资料显示:海河流域以不足全国1.3%的水资源量,担负着占全国10%的人口、11%的耕地、13%的GDP用水任务。晋、冀、豫水争只是海河流域近年来水资源供需矛盾日益突出的一个缩影。    在水利部有关人士作出“原则上立即停止吴家庄水库项目的审批立项工作”表示后,一直追着议案的宋福如才宽下心来。全国人大代表宋福如这一追,把海河流域的水争再次推向前台。  人们曾以为“江河行地、