银合金化镁钙合金中AgMg、Mg2Ca和AgCa相的第一性原理计算
First Principles Calculation of AgMg, Mg2Ca and AgCa Phases in Ag Alloying Mg-Ca Alloy
摘 要
采用基于密度泛函理论(DFT)的Materials Studio中的CASTEP模块, 对银合金化镁钙合金中AgMg、Mg2Ca、AgCa相的热力学性质、电子结构和弹性性质进行了第一性原理计算, 将计算得到的合金形成热、结合能、体模量、剪切模量、弹性模量、泊松比、熔点和硬度与文献值进行了对比。结果表明: AgMg相的结合能力最强, 结构最稳定, 抵抗变形能力和抗剪切能力最强, 熔点和硬度最高; AgCa相的塑性和延展性要高于其它两相的; 计算结果与文献值相差不大, 证明了计算结果的正确性。
第一性原理
热力学性质
电子结构
弹性性质
magnesium alloy
first principles
thermodynamic property
electronic structure
elastic property
Abstract
Based on density functional theory (DFT) of CASTEP module from Materials Studio, thermodynamic, electronic structure and elastic properties of AgMg, Mg2Ca and AgCa phases were calculated by means of first principle. Alloy formation energy, binding energy, bulk modulus, shear modulus, elasticity modulus, Poisson′s ratio, melting point and hardness obtained by calculating were compared with the values from literatures. The results show that, AgMg phase has the strongest alloying ability and structural stability, the strongest ability to resist deformation and shear capacity, the highest melting point and hardness; Plasticity and ductility of AgCa phase are better than that of AgMg and Mg2Ca phases. The small difference between calculated results and literatures values proves the correctness of the calculated results.
中图分类号 G312 DOI 10.11973/jxgccl201601016
所属栏目 材料性能及其应用
基金项目 辽宁省创新团队基金资助项目(LT2013004); 辽宁省创新团队项目(LT2013004)
收稿日期 2015/2/14
修改稿日期 2015/9/18
网络出版日期
作者单位点击查看
备注杨阳(1991-), 男, 辽宁葫芦岛人, 硕士研究生。
引用该论文: YANG Yang,MAO Ping-li,LIU Zheng,WANG Feng,WANG Zhi. First Principles Calculation of AgMg, Mg2Ca and AgCa Phases in Ag Alloying Mg-Ca Alloy[J]. Materials for mechancial engineering, 2016, 40(1): 66～70
杨阳,毛萍莉,刘正,王峰,王志. 银合金化镁钙合金中AgMg、Mg2Ca和AgCa相的第一性原理计算[J]. 机械工程材料, 2016, 40(1): 66～70
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【3】张蓉,罗裴.AZ61镁合金的热压缩变形行为及组织演变［J］.机械工程材料,2014,38(8):11-15.
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【8】周惦武,徐少华,张福全.Mg-Al-Ca合金系金属间化合物的力学性质与热力学性能第一原理计算［J］.稀有金属材料与工程, 2011,40(4):640-644.
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【17】MAO Ping-li, YU Bo, LIU Zheng, et al. Mechanical properties and electronic structures of MgCu2, Mg2Ca and MgZn2 Laves phases by first principles calculations［J］. Transactions of Nonferrous Metals Society of China, 2014,24(3):2920-2929.
【18】周惦武,徐少华,张福全,等.Sn合金化MgZn2相及Mg2Sn相结构稳定性的第一原理研究［J］.中国有色金属学报, 2010,20(5):914-922.
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【21】周惦武,彭平,庄厚龙,等.Mg17Al12相Ca合金化结构稳定性的第一原理研究［J］.中国有色金属学报,2005,5(4):546-550.
【22】NYE J F. Physical properties of crystals［M］. Oxford: Oxford University Press, 1985.
【23】MAO Ping-li, YU Bo, LIU Zheng, et al. Mechanical, electronic and thermodynamic properties of Mg2Ca Laves phase under high pressure: a first-principles calculation［J］. Computational Materials Science, 2014,88:61-70.
【24】雷艳丽,黄华伟,喻冲,等.第一原理研究Zr元素对UO2结构与力学性能的影响［J］.材料科学与工程学报, 2014,32(1):126-153.
【25】赵慧,赵宇宏,杨晓敏,等.Ca、Sr和Ba掺杂Mg2Si弹性性能和电子结构的第一性原理研究［J］.稀有金属材料与工程, 2015,44(3):639-643.
【26】YU W Y, WANG N, XIAO X B. First-principles investigation of the binary AB2 type Laves phase in Mg-Al-Ca alloy: electronic structure and elastic properties［J］. Solid State Sciences, 2009,11(8):1400-1407.
【27】傅利,赵宇宏,杨晓敏,等.Mg-Al-Si-Ca合金系金属间化合物的电子结构和力学性能的第一性原理计算［J］.稀有金属材料与工程, 2014,43(11):2733-2738.
【28】LI C H, HOE J L, WU P. Empirical correlation between melting temperature and cohesive energy of binary Laves phases［J］. Journal of Physics and Chemistry of Solids, 2003,64(2):201-212.
【29】JI Z W, HU C H, WAND D H, et al. Mechanical properties and chemical bonding of the Os-B system: a first-principles study［J］. Acta Materialia, 2012,60(10):4208-4217.
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