信阳师范学院学报(自然科学版)
信暘師範學院學報(自然科學版)
신양사범학원학보(자연과학판)
JOURNAL OF XINYANG NORMAL UNIVERSITY(NATURAL SCIENCE EDITION)
2013年
3期
335-338
,共4页
AlN%弹性性质%热力学性质
AlN%彈性性質%熱力學性質
AlN%탄성성질%열역학성질
AlN%elastic properties%thermodynamic properties
利用第一性原理平面波赝势密度泛函理论,结合应力和应变的关系计算了压力下纤锌矿结构 AlN的结构性质和弹性性质,并且通过准谐德拜模型计算了纤锌矿 AlN 在高温高压下热力学性质。计算结果显示:纤锌矿 AlN 的帯隙随着压强的增加变大;在各个压力点 C11的值都要比 C33的值大,表明纤锌矿结构 AlN 在 x、y方向的硬度要比 z 方向的硬度大;纤锌矿结构 AlN 的压缩行为表现出各向异性随压力增加而增强。不同压强下的热容随着压强增加而减小。
利用第一性原理平麵波贗勢密度汎函理論,結閤應力和應變的關繫計算瞭壓力下纖鋅礦結構 AlN的結構性質和彈性性質,併且通過準諧德拜模型計算瞭纖鋅礦 AlN 在高溫高壓下熱力學性質。計算結果顯示:纖鋅礦 AlN 的帯隙隨著壓彊的增加變大;在各箇壓力點 C11的值都要比 C33的值大,錶明纖鋅礦結構 AlN 在 x、y方嚮的硬度要比 z 方嚮的硬度大;纖鋅礦結構 AlN 的壓縮行為錶現齣各嚮異性隨壓力增加而增彊。不同壓彊下的熱容隨著壓彊增加而減小。
이용제일성원리평면파안세밀도범함이론,결합응력화응변적관계계산료압력하섬자광결구 AlN적결구성질화탄성성질,병차통과준해덕배모형계산료섬자광 AlN 재고온고압하열역학성질。계산결과현시:섬자광 AlN 적대극수착압강적증가변대;재각개압력점 C11적치도요비 C33적치대,표명섬자광결구 AlN 재 x、y방향적경도요비 z 방향적경도대;섬자광결구 AlN 적압축행위표현출각향이성수압력증가이증강。불동압강하적열용수착압강증가이감소。
The structural properties and elastic properties of wurtzite AlN under high pressures have been calculat -ed by using the first-principles plane-wave pseudopotential density functional theory and combined with the relationship between stress and strain.The thermodynamic properties of wurtzite AlN under high temperature and high pressure have been calculated by using the quasi -harmonic Debye model.The calculated lattice constants, bulk modulus and e-lastic constants are in excellent agreement with the experimental values .From our calculated results, the band gap of wurtzite AlN with pressure becomes larger ; At each pressure, C11 is bigger than C33 , indicating wurtzite AlN in x, y direction is harder than that in the direction z; Wurtzite AlN compression behavior of anisotropic with pressure increa -ses; The heat capacity with pressure decreases , and under high temperature and high pressure .