中国有色金属学报（英文版）
中國有色金屬學報（英文版）
중국유색금속학보（영문판）
TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA
2011年
6期
1378-1382
,共5页
YZnAsO%LaZnAsO%化学键%弹性性质%密度泛函理论%广义梯度近似%VRH近似
YZnAsO%LaZnAsO%化學鍵%彈性性質%密度汎函理論%廣義梯度近似%VRH近似
YZnAsO%LaZnAsO%화학건%탄성성질%밀도범함이론%엄의제도근사%VRH근사
YZnAsO%LaZnAsO%chemical bonding%elastic properties%density-functional theory%generalized gradient approximation%Voigt,Reuss and Hill's approximations
利用基于密度泛函理论(DFT)的广义梯度近似(GGA)研究四方相四元砷氧化物YZnAsO和LaZnAsO的结构参数、化学键和弹性性质.结果表明,GGA计算的结构参数与实验值吻合较好.布居分析显示YZnAsO和LaZnAsO中的化学键具有混合的离子一共价特征.计算得到了单晶的弹性常数,由Voigt,Reuss和Hill (VRH)近似导出了多晶弹性模量,结果表明YZnAsO和LaZnAsO为具有一定延展性、相对较软的材料.多晶的弹性各向异性结果显示,LaZnAsO的体模量各向异性相对较大,而YZnAsO的剪切模量各向异性相对较大.
利用基于密度汎函理論(DFT)的廣義梯度近似(GGA)研究四方相四元砷氧化物YZnAsO和LaZnAsO的結構參數、化學鍵和彈性性質.結果錶明,GGA計算的結構參數與實驗值吻閤較好.佈居分析顯示YZnAsO和LaZnAsO中的化學鍵具有混閤的離子一共價特徵.計算得到瞭單晶的彈性常數,由Voigt,Reuss和Hill (VRH)近似導齣瞭多晶彈性模量,結果錶明YZnAsO和LaZnAsO為具有一定延展性、相對較軟的材料.多晶的彈性各嚮異性結果顯示,LaZnAsO的體模量各嚮異性相對較大,而YZnAsO的剪切模量各嚮異性相對較大.
이용기우밀도범함이론(DFT)적엄의제도근사(GGA)연구사방상사원신양화물YZnAsO화LaZnAsO적결구삼수、화학건화탄성성질.결과표명,GGA계산적결구삼수여실험치문합교호.포거분석현시YZnAsO화LaZnAsO중적화학건구유혼합적리자일공개특정.계산득도료단정적탄성상수,유Voigt,Reuss화Hill (VRH)근사도출료다정탄성모량,결과표명YZnAsO화LaZnAsO위구유일정연전성、상대교연적재료.다정적탄성각향이성결과현시,LaZnAsO적체모량각향이성상대교대,이YZnAsO적전절모량각향이성상대교대.
The structural parameters,chemical bonding and elastic properties of the tetragonal phase quaternary arsenide oxides YZnAsO and LaZnAsO were investigated by using density-functional theory (DFT) within generalized gradient approximation (GGA).The GGA calculated structural parameters are in agreement with the experimental results.Population analysis suggests that the chemical bonding in YZnAsO and LaZnAsO can be classified as a mixture of ionic and covalent characteristic.Single-crystal elastic constants were calculated and the polycrystalline elastic modules were estimated according to Voigt,Reuss and Hill's approximations (VRH).The result shows that both YZnAsO and LaZnAsO are relatively soft materials exhibiting ductile behavior.The calculated polycrystalline elastic anisotropy result shows that LaZnAsO is more anisotropy in compressibility and YZnAsO is more anisotropy in shear.
