共搜索到591条信息，每页显示10条信息，共60页。用时：0小时0分0秒690毫秒
]. Berlin Heidelberg: Springer, 2011. [74] 吴菊英, 汤爱涛, 潘复生. 第一性原理在镁合金研究中的应用现状[J]. 材料导报, 2012, 26(11): 119-123. WU Ju-ying, TANG Ai-tao, PAN Fu-sheng. The application of the first-principles calculation in magnesium alloys[J]. Materials Review, 2012, 26(11): 119-123. [75] ZHOU D W, LIU J S, XU S H, PENG P. First-principles investigation of the binary intermetallics in Mg-Al-Sr alloy: Stability, elastic......
): 2112-2117. CHEN Yu, YAO Zheng-jun, ZHANG Ping-ze, WEI Dong-bo, LUO Xi-xi, HAN Pei-de. First-Principles study on effects of Cr, Mo and W on the electronic structure and mechanical properties of FeAl..., 2013, 43(2): 152-158. LU Yan-li, HOU Hua-xin, CHEN Zheng, MU Hong. First-principles calculation on mechanical and thermal properties of B2-NiAl with point defects[J]. Scientia Sinica Physica......
原理研究[J]. 中国有色金属学报, 2014, 24(2): 343-350.WANG Wen-jing, LIU Zi-li, LIU Xi-qin, ZHANG Zhi-dong, WANG Qu-dong. First principles study on the stability and electronic structure of Mg-Er intermetallic..., YANG Xiao-min, WANG Nan, WEN Zhi-qin. First principles calculation of electronic structure and mechanical properties of Mg-Al-Si-Ca intermetallic compounds[J]. Rare Metal Materials and Engineering......
and Engineering,Central South University, Changsha 410083, China) Abstract: The lithiation/delithiation mechanism of AlSb with zinc-blende structure was investigated by the first-principles...(AlSb)(0≤x≤2) or Li2+yAl1-ySb(0≤y≤1) in combination with the corresponding thermodynamic principles. It is found that Li first occupies the interstitial sites when intercalated into AlSb, and followed......
): 2136-2141. HUANG Zhi-wei, ZHAO Yu-hong, HOU Hua, WANG Zhong, MU Yan-qing, NIU Xiao-feng, HAN Pei-de. Point defects structure and alloying effects of V atoms into Ni3Al alloy: A first-principles study[J...]. Materials Science and Engineering A, 2017, 704: 119-127. [19] ZHANG H, SHANG S L, SAAL J E, SAENGDEEJING A, WANG Y, CHEN L Q, LIU Z K. Enthalpies of formation of magnesium compounds from first-principles......
for Brillouin-zone integrations[J]. Phys Rev B, 1976, 13(12): 5188-5192. [23] Chevrier V L, Zwanziger J W, Dahn J R. First principles study of Li-Si crystalline phases: Charge transfer, electronic structure...]. Physical Review B, 1998, 58(23): 15583-15588. [25] Panda K B, Chandran K S R. Determination of elastic constants of titanium diboride (TiB2) from first principles using FLAPW implementation......
禁带宽度比CZTSe的偏大,导致CZTS的各个光学特性曲线相对于CZTSe的略微向高能方向移动. 关键词:CZTS；CZTSe；第一性原理；能态密度；光学特性 中图分类号:O471 文献标志码:A First-principles calculation of electronic structure and optical properties... with that of CZTSe from its wider band gap. Key words: CZTS; CZTSe; first-principles; density of states; optical properties 理想太阳能电池吸收层材料应该是带隙在1.4~1.6 eV的直接带隙半导体材料,而且组成吸收层材料的元素资源丰富,价格低廉,并且无毒无污染[1].Cu......
:4H-SiC；P掺杂；第一性原理；电导率 中图分类号:O64 文献标志码:A First-principles calculations of P doped 4H-SiC supercell SHI Ru-qian1, 2, WU... systems, it is found that the electrical conductivity of 4H-SiC with P substituted for Si is the biggest, and the 4H-SiC shows the best conductivity. Key words: 4H-SiC; P doping; first-principles......
降；ZnRh2O4的吸收系数的数量级达105 cm-1,且吸收主要发生在低能区,其电子能量损失谱的共振峰在14.226 eV处,与此能量时反射系数的陡降相对应. 关键词:ZnRh2O4；电子结构；光学性质；第一性原理；介电常数；反射系数；吸收系数；能量损失 中图分类号:TB303；TB34 文献标志码:A First-principles..., China) Abstract: The first-principles calculations were carried out to investigate the electronic structure and optical properties of ZnRh2O4 using the method of the generalized gradient approximation......
Mg2Si弹性性质及热力学性质的第一性原理计算 刘洪生1,孙翰英2,刘娜娜2 (1.北京凤凰炉工业有限公司,北京,102600;2.淄博职业学院机电工程系,淄博,255013) 摘要: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基本相同. 关键词:第一性原理; 热力学状态方程; 比热容; 德拜温度; first-principles; thermodynamic equation of state; heat capacity; Debye temperature; [全文内容正在添加中] ......
