共搜索到1939条信息,每页显示10条信息,共194页。用时:0小时0分0秒265毫秒
First-principles Calculations of Strengthening Compounds in Magnesium Alloy:A General ReviewYong Liu1,Hui Ren1,Wen-Cheng Hu1,De-Jiang Li2,Xiao-Qin Zeng3,Ke-Gang Wang4,Jian Lu5,61. Key Laboratory.... Centre for Advanced Structural Materials,City University of Hong Kong,Shenzhen Research Institute摘 要:First-principles computation methods play an important......
and the strongest bond energy, but also on the bond energy gap in different directions. In addition to EET, there are many calculations on cementite structure and stability by first principle, in which... by first principle [16, 20, 32]. The alloyed cementite is most stable when 2 atoms of Fe2 (located at the sites of Nos. 2 and 3 or Nos. 6 and 7) are substituted by M, and the stability of alloyed cementite......
利用第一性原理对Au-Pd合金颜色的计算于万里1,郁建元2,田立倩1,尹蓉3(1.河北省秦皇岛市燕山大学材料科学与工程学院2.唐山学院 环境与化学工程系3.广东省珠宝玉石及贵金属检测中心)摘 要:利用第一性原理计算了Au-Pd合金的颜色.构建了不同配比Au-Pd的晶体结构模型,采用BFGS算法对模型进行了结构优化.使用Materials Studio软件的CASTEP模块,计算了模型的反射率.利用CIELab色度空间参数,表征了Au-Pd合金的色度学参数L*,a*,b*,C*和h*.利用多项式对不同配比Au-P......
mechanism of the mechanical properties.Key words:first-principle calculations; elastic constant; ideal strength; mechanical properties; electronic structure...First-principles study on mechanical properties of LaMg3 and LaCuMg2WANG Ming-hui(王明辉)1, PAN Rong-kai(潘荣凯)1, LI Peng-bo(李鹏博)1, BIAN Nan(卞楠)1, TANG Bi-yu(唐壁玉)1, 2, PENG Li-ming(彭立明)3, DING Wen-jiang......
Adsorption of Ag on M-doped graphene: First principle calculationsMin Hu1,Zhou Fan1,Jian-yi Liu2,Kun Zhang1,Yang Wang1,Chun-feng Yang31. School of New Energy and Materials, Southwest Petroleum... challenge to improve the adsorption characteristics between a graphene and silver base filler. To solve this issue, the adsorption characteristic between graphene and silver was studied with first......
properties of Mg-2Zn-xCu alloys (x=0.5, 1.0 and 1.5, at.%) were investigated through microstructural and thermophysical characterization, heat treatment, and first-principles calculations. It was found... conductivities. Smaller amounts of Zn atoms dissolved in the matrix resulted in smaller lattice distortion and higher conductivities. The first-principles calculations findings also proved that the MgCuZn......
systematically investigated by using the first-principles calculations. The values of elastic constants and elastic moduli indicate that AlSc2Si2 keeps mechanical stability under high pressure. The mechanical... properties; electronic structure; optical properties; first-principles calculations 1 Introduction The L12-type Al3Sc precipitates can form a stable and fine-grain structure and block the mobile......
. SDS adsorbs on CuOH+ by chemisorptions. Key words: cervantite; electronic structure; flotation; first-principle theory 锑是一种重要的战略资源,被广泛应用于印刷,电池,合金,军工等领域[1].锑金属的获取主要来自易于选别的硫化锑矿,如辉锑矿,脆硫铅锑矿等[2-3],但随着硫化锑资源的进...为1.798×10-10 m. 分析原子电荷的Mulliken布居值可知原子间电荷转移情况.表2所示为黄锑矿吸附羟基铜和十二烷基硫酸钠前后铜原子以及与铜原子键合的2个氧原子的Mulliken电荷布居值.定义羟基铜在黄锑矿表面的吸附为第1次吸附(the first adsorption),十二烷基硫酸钠在羟基铜上的吸附为第2次吸附(the second adsorption).从表2可以看出: 羟基......
First-Principles Calculations of Electronic, Elastic and Thermal Properties of Magnesium Doped with Alloying Elements杨晓敏1,赵宇宏1,HOU Hua1,ZHENG Shuhua2,HAN Peide31. College of Materials Science..." name="ChDivSummary">First-principles calculations have been carried out to investigate the effects of alloying elements(Zn, Li, Y and Sc) on the electronic structure, elastic and thermal properties......
of YAg-B2(CsCl) were investigated using the first-principles calculations. The en- ergy band structure and the density of states were studied in detail, including partial density of states (PDOS), in order...Electronic structure calculations of rare-earth intermetallic compound YAg using ab initio methodsS.Ugur1,G.Ugur1,R.Ellialt1oglu31. Department of Physics, Gazi University, Teknikokullar, Ankara......