Irregular phenomenon induced by Ag atomic segregation during the heating process of Ag–Pd cluster

doi:10.1088/1674-1056/19/11/113604

Abstract This paper studies the melting of icosahedral Ag–Pd bimetallic clusters by using molecular dynamics with the embedded atom method. It finds that the mixed Ag–Pd cluster shows an irregular phenomenon before melting, i.e., the atomic energy decreases with the increase of temperature. It indicates that the segregation of Ag atoms results in this phenomenon by analysing atomic radius distribution. Since the surface energy of Ag is lower than that of Pd, this leads to the result that the decreased energy by the Ag atomic segregation is larger than the increased energy by the heating. This provides a new method to obtain irregular thermodynamic properties.

Keywords: bimetallic cluster heating Ag–Pd molecular dynamics

Received: 10 April 2010
Revised: 30 April 2010
Accepted manuscript online:

PACS:	64.70.D-	(Solid-liquid transitions)
	64.75.-g	(Phase equilibria)
	68.35.Md	(Surface thermodynamics, surface energies)

Fund: Project supported by Chongqing Committee of Education of China (Grant No. KJ081208).

Cite this article:

Xiao Xu-Yang(肖绪洋) Irregular phenomenon induced by Ag atomic segregation during the heating process of Ag–Pd cluster 2010 Chin. Phys. B 19 113604

[1]	Ferrando R, Jellinek J and Johnston R L 2008 Chem. Rev. 108 845
[2]	Wang G H 2003 Cluster Physics (Shanghai: Shanghai Science and Technology Press) (in Chinese)
[3]	Mottet C, Rossi G, Baletto F and Ferrando R 2005 Phys. Rev. Lett. 95 035501
[4]	Li G J, Wang Q, Li D G, L"u X and He J C 2009 Mater. Chem. Phys. 114 746
[5]	Cheng D J and Cao D P 2008 Chem. Phys. Lett. 461 71
[6]	Li G J, Wang Q, Liu T, Li D G, L"u X and He J C 2009 it Chin. Phys. Lett. 26 036104
[7]	Kim D H, Kim H Y, Kim H G, Ryu J H and Lee H M 2008 J. Phys.: Condens. Matter 20 035208
[8]	Wang Q, Li G J, Li D G, L"u X and He J C 2009 Chin. Phys. B 18 1843
[9]	Li G J, Liu T, Wang Q, L"u X, Wang K and He J C 2010 it Phys. Lett. A 374 1769
[10]	Nanda K K, Sahu S N and Behera S N 2002 Phys. Rev. A bf 66 013208
[11]	Wadley H N G, Zhou X, Johnson R A and Neurock M 2001 Prog. Mater. Sci. 46 329
[12]	Zhou X W, Wadley H N G, Johnson R A, Larson D J, Tabat N, Cerezo A, Petford-Long A K, Smith G D W, Clifton P H, Martens R L and Kelly T F 2001 Acta Mater. 49 4005
[13]	Chen F Y and Johnston R L 2008 Appl. Phys. Lett. 92 023112
[14]	Li G J, Wang Q, Li H T, Wang K and He J C 2008 Chin. Phys. B 17 3343

[1]	Pressure-induced structural transition and low-temperature recovery of sodium pentazolate Zitong Zhao(赵梓彤), Ran Liu(刘然), Linlin Guo(郭琳琳), Shuang Liu(刘爽), Minghong Sui(隋明宏), Bo Liu(刘波), Zhen Yao(姚震), Peng Wang(王鹏), and Bingbing Liu(刘冰冰). Chin. Phys. B, 2023, 32(4): 046202.
[2]	Molecular dynamics study of interactions between edge dislocation and irradiation-induced defects in Fe–10Ni–20Cr alloy Tao-Wen Xiong(熊涛文), Xiao-Ping Chen(陈小平), Ye-Ping Lin(林也平), Xin-Fu He(贺新福), Wen Yang(杨文), Wang-Yu Hu(胡望宇), Fei Gao(高飞), and Hui-Qiu Deng(邓辉球). Chin. Phys. B, 2023, 32(2): 020206.
[3]	Formation of nanobubbles generated by hydrate decomposition: A molecular dynamics study Zilin Wang(王梓霖), Liang Yang(杨亮), Changsheng Liu(刘长生), and Shiwei Lin(林仕伟). Chin. Phys. B, 2023, 32(2): 023101.
[4]	Prediction of flexoelectricity in BaTiO₃ using molecular dynamics simulations Long Zhou(周龙), Xu-Long Zhang(张旭龙), Yu-Ying Cao(曹玉莹), Fu Zheng(郑富), Hua Gao(高华), Hong-Fei Liu(刘红飞), and Zhi Ma(马治). Chin. Phys. B, 2023, 32(1): 017701.
[5]	Adsorption dynamics of double-stranded DNA on a graphene oxide surface with both large unoxidized and oxidized regions Mengjiao Wu(吴梦娇), Huishu Ma(马慧姝), Haiping Fang(方海平), Li Yang(阳丽), and Xiaoling Lei(雷晓玲). Chin. Phys. B, 2023, 32(1): 018701.
[6]	Effect of spatial heterogeneity on level of rejuvenation in Ni₈₀P₂₀ metallic glass Tzu-Chia Chen, Mahyuddin KM Nasution, Abdullah Hasan Jabbar, Sarah Jawad Shoja, Waluyo Adi Siswanto, Sigiet Haryo Pranoto, Dmitry Bokov, Rustem Magizov, Yasser Fakri Mustafa, A. Surendar, Rustem Zalilov, Alexandr Sviderskiy, Alla Vorobeva, Dmitry Vorobyev, and Ahmed Alkhayyat. Chin. Phys. B, 2022, 31(9): 096401.
[7]	Spatial correlation of irreversible displacement in oscillatory-sheared metallic glasses Shiheng Cui(崔世恒), Huashan Liu(刘华山), and Hailong Peng(彭海龙). Chin. Phys. B, 2022, 31(8): 086108.
[8]	Fundamental study towards a better understanding of low pressure radio-frequency plasmas for industrial applications Yong-Xin Liu(刘永新), Quan-Zhi Zhang(张权治), Kai Zhao(赵凯), Yu-Ru Zhang(张钰如), Fei Gao(高飞),Yuan-Hong Song(宋远红), and You-Nian Wang(王友年). Chin. Phys. B, 2022, 31(8): 085202.
[9]	Effect of void size and Mg contents on plastic deformation behaviors of Al-Mg alloy with pre-existing void: Molecular dynamics study Ning Wei(魏宁), Ai-Qiang Shi(史爱强), Zhi-Hui Li(李志辉), Bing-Xian Ou(区炳显), Si-Han Zhao(赵思涵), and Jun-Hua Zhao(赵军华). Chin. Phys. B, 2022, 31(6): 066203.
[10]	Strengthening and softening in gradient nanotwinned FCC metallic multilayers Yuanyuan Tian(田圆圆), Gangjie Luo(罗港杰), Qihong Fang(方棋洪), Jia Li(李甲), and Jing Peng(彭静). Chin. Phys. B, 2022, 31(6): 066204.
[11]	Investigation of the structural and dynamic basis of kinesin dissociation from microtubule by atomistic molecular dynamics simulations Jian-Gang Wang(王建港), Xiao-Xuan Shi(史晓璇), Yu-Ru Liu(刘玉如), Peng-Ye Wang(王鹏业),Hong Chen(陈洪), and Ping Xie(谢平). Chin. Phys. B, 2022, 31(5): 058702.
[12]	Impact of thermostat on interfacial thermal conductance prediction from non-equilibrium molecular dynamics simulations Song Hu(胡松), C Y Zhao(赵长颖), and Xiaokun Gu(顾骁坤). Chin. Phys. B, 2022, 31(5): 056301.
[13]	Evaluation on performance of MM/PBSA in nucleic acid-protein systems Yuan-Qiang Chen(陈远强), Yan-Jing Sheng(盛艳静), Hong-Ming Ding(丁泓铭), and Yu-Qiang Ma(马余强). Chin. Phys. B, 2022, 31(4): 048701.
[14]	Molecular dynamics simulations of A-DNA in bivalent metal ions salt solution Jingjing Xue(薛晶晶), Xinpeng Li(李新朋), Rongri Tan(谈荣日), and Wenjun Zong(宗文军). Chin. Phys. B, 2022, 31(4): 048702.
[15]	Evolution of defects and deformation mechanisms in different tensile directions of solidified lamellar Ti-Al alloy Yutao Liu(刘玉涛), Tinghong Gao(高廷红), Yue Gao(高越), Lianxin Li(李连欣), Min Tan(谭敏), Quan Xie(谢泉), Qian Chen(陈茜), Zean Tian(田泽安), Yongchao Liang(梁永超), and Bei Wang(王蓓). Chin. Phys. B, 2022, 31(4): 046105.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

Irregular phenomenon induced by Ag atomic segregation during the heating process of Ag–Pd cluster

Cite this article:

Online attention